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Showing metabocard for 3-(Isothiocyanatomethyl)-1-methoxy-1H-indole (HMDB0038463)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:46:57 UTC
Update Date2022-03-07 02:55:46 UTC
HMDB IDHMDB0038463
Secondary Accession Numbers
  • HMDB38463
Metabolite Identification
Common Name3-(Isothiocyanatomethyl)-1-methoxy-1H-indole
Description3-(Isothiocyanatomethyl)-1-methoxy-1H-indole, also known as (1-methoxyindol-3-yl)methyl isothiocyanate, belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. 3-(Isothiocyanatomethyl)-1-methoxy-1H-indole has been detected, but not quantified in, brassicas. This could make 3-(isothiocyanatomethyl)-1-methoxy-1H-indole a potential biomarker for the consumption of these foods. 3-(Isothiocyanatomethyl)-1-methoxy-1H-indole is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 3-(Isothiocyanatomethyl)-1-methoxy-1H-indole.
Structure
Data?1563863201
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038463 (3-(Isothiocyanatomethyl)-1-methoxy-1H-indole)


  Mrv0541 05061310282D          

 15 16  0  0  0  0            999 V2000
    1.4358    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259   -2.1115    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  1  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  2  0  0  0  0
M  END
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3D MOL for HMDB0038463 (3-(Isothiocyanatomethyl)-1-methoxy-1H-indole)

HMDB0038463
     RDKit          3D
3-(Isothiocyanatomethyl)-1-methoxy-1H-indole
 25 26  0  0  0  0  0  0  0  0999 V2000
   -2.7680   -2.5340    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155   -1.2993    0.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151   -0.6719    0.3936 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -1.2372    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -0.2885    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -0.4485   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371   -1.8127    0.1303 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545   -2.0867   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6503   -2.3433   -0.3395 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968    0.9118   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    2.2001   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595    3.2614   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008    3.0055   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574    1.7234    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639    0.6619    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -2.7701   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -3.3632    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668   -2.6246   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299   -2.2866    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    0.2070    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122   -0.1583   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    2.3421   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450    4.2355   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778    3.8262   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253    1.5499    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  2  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  3  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
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3D SDF for HMDB0038463 (3-(Isothiocyanatomethyl)-1-methoxy-1H-indole)


  Mrv0541 05061310282D          

 15 16  0  0  0  0            999 V2000
    1.4358    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259   -2.1115    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  1  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038463

> <DATABASE_NAME>
hmdb

> <SMILES>
CON1C=C(CN=C=S)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H10N2OS/c1-14-13-7-9(6-12-8-15)10-4-2-3-5-11(10)13/h2-5,7H,6H2,1H3

> <INCHI_KEY>
FLURSKCCKANNKS-UHFFFAOYSA-N

> <FORMULA>
C11H10N2OS

> <MOLECULAR_WEIGHT>
218.275

> <EXACT_MASS>
218.051383642

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.133274023521995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(isothiocyanatomethyl)-1-methoxy-1H-indole

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
2.5985408423333336

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.11472261380752

> <JCHEM_POLAR_SURFACE_AREA>
26.52

> <JCHEM_REFRACTIVITY>
64.6858

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(isothiocyanatomethyl)-1-methoxyindole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0038463 (3-(Isothiocyanatomethyl)-1-methoxy-1H-indole)

HMDB0038463
     RDKit          3D
3-(Isothiocyanatomethyl)-1-methoxy-1H-indole
 25 26  0  0  0  0  0  0  0  0999 V2000
   -2.7680   -2.5340    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155   -1.2993    0.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151   -0.6719    0.3936 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -1.2372    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -0.2885    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -0.4485   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371   -1.8127    0.1303 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545   -2.0867   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6503   -2.3433   -0.3395 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968    0.9118   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    2.2001   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595    3.2614   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008    3.0055   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574    1.7234    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639    0.6619    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -2.7701   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -3.3632    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668   -2.6246   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299   -2.2866    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    0.2070    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122   -0.1583   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    2.3421   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450    4.2355   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778    3.8262   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253    1.5499    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  2  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  3  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
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PDB for HMDB0038463 (3-(Isothiocyanatomethyl)-1-methoxy-1H-indole)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.680   6.698   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.204  -2.477   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.680  -1.012   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       1.650   5.553   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0       1.728  -3.941   0.000  0.00  0.00           S+0
CONECT    1   14                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2   10                                                       
CONECT    5    3   11                                                       
CONECT    6    9   12                                                       
CONECT    7    9   13                                                       
CONECT    8   12   15                                                       
CONECT    9    6    7   10                                                  
CONECT   10    4    9   11                                                  
CONECT   11    5   10   13                                                  
CONECT   12    6    8                                                       
CONECT   13    7   11   14                                                  
CONECT   14    1   13                                                       
CONECT   15    8                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0038463 (3-(Isothiocyanatomethyl)-1-methoxy-1H-indole)

COMPND    HMDB0038463
HETATM    1  C1  UNL     1      -2.768  -2.534   0.078  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.416  -1.299   0.628  1.00  0.00           O  
HETATM    3  N1  UNL     1      -1.215  -0.672   0.394  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.008  -1.237   0.350  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.961  -0.288   0.091  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.418  -0.448  -0.044  1.00  0.00           C  
HETATM    7  N2  UNL     1       2.837  -1.813   0.130  1.00  0.00           N  
HETATM    8  C5  UNL     1       4.054  -2.087  -0.184  1.00  0.00           C  
HETATM    9  S1  UNL     1       5.650  -2.343  -0.339  1.00  0.00           S  
HETATM   10  C6  UNL     1       0.297   0.912  -0.029  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.725   2.200  -0.285  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.160   3.261  -0.359  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.501   3.006  -0.169  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.957   1.723   0.088  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.064   0.662   0.161  1.00  0.00           C  
HETATM   16  H1  UNL     1      -2.256  -2.770  -0.876  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.510  -3.363   0.778  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.867  -2.625  -0.107  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.230  -2.287   0.495  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.992   0.207   0.623  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.712  -0.158  -1.090  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.787   2.342  -0.425  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.245   4.235  -0.561  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.178   3.826  -0.227  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.025   1.550   0.234  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4   15
CONECT    4    5    5   19
CONECT    5    6   10
CONECT    6    7   20   21
CONECT    7    8    8
CONECT    8    9    9
CONECT   10   11   11   15
CONECT   11   12   22
CONECT   12   13   13   23
CONECT   13   14   24
CONECT   14   15   15   25
END
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SMILES for HMDB0038463 (3-(Isothiocyanatomethyl)-1-methoxy-1H-indole)

CON1C=C(CN=C=S)C2=CC=CC=C12
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INCHI for HMDB0038463 (3-(Isothiocyanatomethyl)-1-methoxy-1H-indole)

InChI=1S/C11H10N2OS/c1-14-13-7-9(6-12-8-15)10-4-2-3-5-11(10)13/h2-5,7H,6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(1-Methoxyindol-3-yl)methyl isothiocyanateChEBI
1-Methoxyindol-3-ylmethyl isothiocyanateChEBI
(1-Methoxyindol-3-yl)methyl isothiocyanic acidGenerator
1-Methoxyindol-3-ylmethyl isothiocyanic acidGenerator
Chemical FormulaC11H10N2OS
Average Molecular Weight218.275
Monoisotopic Molecular Weight218.051383642
IUPAC Name3-(isothiocyanatomethyl)-1-methoxy-1H-indole
Traditional Name3-(isothiocyanatomethyl)-1-methoxyindole
CAS Registry Number126769-93-5
SMILES
CON1C=C(CN=C=S)C2=CC=CC=C12
InChI Identifier
InChI=1S/C11H10N2OS/c1-14-13-7-9(6-12-8-15)10-4-2-3-5-11(10)13/h2-5,7H,6H2,1H3
InChI KeyFLURSKCCKANNKS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct Parent3-alkylindoles
Alternative Parents
Substituents
  • 3-alkylindole
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Isothiocyanate
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.03 g/LALOGPS
logP3.55ALOGPS
logP2.6ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.52 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity64.69 m³·mol⁻¹ChemAxon
Polarizability23.13 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.46531661259
DarkChem[M-H]-146.42231661259
DeepCCS[M-2H]-173.14330932474
DeepCCS[M+Na]+148.68130932474
AllCCS[M+H]+146.232859911
AllCCS[M+H-H2O]+142.232859911
AllCCS[M+NH4]+150.032859911
AllCCS[M+Na]+151.132859911
AllCCS[M-H]-147.832859911
AllCCS[M+Na-2H]-148.032859911
AllCCS[M+HCOO]-148.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(Isothiocyanatomethyl)-1-methoxy-1H-indoleCON1C=C(CN=C=S)C2=CC=CC=C123135.9Standard polar33892256
3-(Isothiocyanatomethyl)-1-methoxy-1H-indoleCON1C=C(CN=C=S)C2=CC=CC=C121923.2Standard non polar33892256
3-(Isothiocyanatomethyl)-1-methoxy-1H-indoleCON1C=C(CN=C=S)C2=CC=CC=C122045.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Isothiocyanatomethyl)-1-methoxy-1H-indole GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-2910000000-3b7395e299ec81b929642017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Isothiocyanatomethyl)-1-methoxy-1H-indole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Isothiocyanatomethyl)-1-methoxy-1H-indole 10V, Positive-QTOFsplash10-014i-0090000000-e12346fa304c252470a52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Isothiocyanatomethyl)-1-methoxy-1H-indole 20V, Positive-QTOFsplash10-014i-0490000000-1b5109e8e7d724cf800c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Isothiocyanatomethyl)-1-methoxy-1H-indole 40V, Positive-QTOFsplash10-0019-1900000000-9d6cb9deb57bd102c19d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Isothiocyanatomethyl)-1-methoxy-1H-indole 10V, Negative-QTOFsplash10-014i-0290000000-03b5de229973995262f82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Isothiocyanatomethyl)-1-methoxy-1H-indole 20V, Negative-QTOFsplash10-000i-1920000000-3ed70b56b2e35d4672a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Isothiocyanatomethyl)-1-methoxy-1H-indole 40V, Negative-QTOFsplash10-0570-9400000000-1dd91ef68fb26b52bf042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Isothiocyanatomethyl)-1-methoxy-1H-indole 10V, Positive-QTOFsplash10-014i-0190000000-926012243087fcc43d2b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Isothiocyanatomethyl)-1-methoxy-1H-indole 20V, Positive-QTOFsplash10-001i-0900000000-96adcb7cb7deee2449fa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Isothiocyanatomethyl)-1-methoxy-1H-indole 40V, Positive-QTOFsplash10-0faj-1900000000-ea422243816e0eafb1782021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Isothiocyanatomethyl)-1-methoxy-1H-indole 10V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Isothiocyanatomethyl)-1-methoxy-1H-indole 20V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Isothiocyanatomethyl)-1-methoxy-1H-indole 40V, Negative-QTOFsplash10-0a4i-9600000000-6640f640ba2a24401d8a2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017822
KNApSAcK IDC00056771
Chemspider ID10709973
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14206111
PDB IDNot Available
ChEBI ID136932
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .