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Showing metabocard for 1-Methoxy-1H-indole-3-acetonitrile (HMDB0040973)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:36:18 UTC
Update Date2023-02-21 17:28:31 UTC
HMDB IDHMDB0040973
Secondary Accession Numbers
  • HMDB40973
Metabolite Identification
Common Name1-Methoxy-1H-indole-3-acetonitrile
Description1-Methoxy-1H-indole-3-acetonitrile 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. 1-Methoxy-1H-indole-3-acetonitrile has been detected, but not quantified in, brassicas and chinese cabbages (Brassica rapa). This could make 1-methoxy-1H-indole-3-acetonitrile a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Methoxy-1H-indole-3-acetonitrile.
Structure
Data?1677000511
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040973 (1-Methoxy-1H-indole-3-acetonitrile)


  Mrv0541 05061312172D          

 14 15  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
    1.4358   -0.5422    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
    1.1387    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
    1.9878   -1.1553    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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  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  7  3  0  0  0  0
 13  8  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
M  END
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3D MOL for HMDB0040973 (1-Methoxy-1H-indole-3-acetonitrile)

HMDB0040973
     RDKit          3D
1-Methoxy-1H-indole-3-acetonitrile
 24 25  0  0  0  0  0  0  0  0999 V2000
   -2.9650   -2.1248    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268   -1.4936    0.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464   -0.9671    0.5720 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517   -1.5782    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -0.7028   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496   -0.9068   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502   -0.3386    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902    0.1234    1.6347 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257    0.5145   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0499    1.7606   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037    2.8518   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049    2.6492   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    1.4113    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    0.3238    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538   -2.3353    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -1.4322   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -3.0893   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648   -2.6367    0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -0.4006   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9633   -1.9863   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893    1.8551   -0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    3.8345   -0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8236    3.4567   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    1.2116    0.4443 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  3  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  3  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
M  END
Download

3D SDF for HMDB0040973 (1-Methoxy-1H-indole-3-acetonitrile)


  Mrv0541 05061312172D          

 14 15  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
    1.4358   -0.5422    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
    1.1387    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
    1.9878   -1.1553    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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  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  7  3  0  0  0  0
 13  8  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
M  END
> <DATABASE_ID>
HMDB0040973

> <DATABASE_NAME>
hmdb

> <SMILES>
CON1C=C(CC#N)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H10N2O/c1-14-13-8-9(6-7-12)10-4-2-3-5-11(10)13/h2-5,8H,6H2,1H3

> <INCHI_KEY>
LIJIPBYXIXTNLE-UHFFFAOYSA-N

> <FORMULA>
C11H10N2O

> <MOLECULAR_WEIGHT>
186.2099

> <EXACT_MASS>
186.079312952

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.723331188225142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-methoxy-1H-indol-3-yl)acetonitrile

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
1.4733606430000001

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.413077279765723

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5875660789985

> <JCHEM_POLAR_SURFACE_AREA>
37.95

> <JCHEM_REFRACTIVITY>
55.089

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1-methoxyindol-3-yl)acetonitrile

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040973 (1-Methoxy-1H-indole-3-acetonitrile)

HMDB0040973
     RDKit          3D
1-Methoxy-1H-indole-3-acetonitrile
 24 25  0  0  0  0  0  0  0  0999 V2000
   -2.9650   -2.1248    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268   -1.4936    0.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464   -0.9671    0.5720 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517   -1.5782    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -0.7028   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496   -0.9068   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502   -0.3386    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902    0.1234    1.6347 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257    0.5145   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0499    1.7606   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037    2.8518   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049    2.6492   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    1.4113    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    0.3238    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538   -2.3353    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -1.4322   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -3.0893   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648   -2.6367    0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -0.4006   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9633   -1.9863   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893    1.8551   -0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    3.8345   -0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8236    3.4567   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    1.2116    0.4443 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  3  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  3  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
M  END
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PDB for HMDB0040973 (1-Methoxy-1H-indole-3-acetonitrile)

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       2.680  -1.012   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.220   2.843   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       3.711  -2.157   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
CONECT    1   14                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2   10                                                       
CONECT    5    3   11                                                       
CONECT    6    7    9                                                       
CONECT    7    6   12                                                       
CONECT    8    9   13                                                       
CONECT    9    6    8   10                                                  
CONECT   10    4    9   11                                                  
CONECT   11    5   10   13                                                  
CONECT   12    7                                                            
CONECT   13    8   11   14                                                  
CONECT   14    1   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0040973 (1-Methoxy-1H-indole-3-acetonitrile)

COMPND    HMDB0040973
HETATM    1  C1  UNL     1      -2.965  -2.125   0.134  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.027  -1.494   0.991  1.00  0.00           O  
HETATM    3  N1  UNL     1      -0.846  -0.967   0.572  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.352  -1.578   0.438  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.302  -0.703  -0.014  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.750  -0.907  -0.314  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.550  -0.339   0.778  1.00  0.00           C  
HETATM    8  N2  UNL     1       4.190   0.123   1.635  1.00  0.00           N  
HETATM    9  C6  UNL     1       0.626   0.514  -0.159  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.050   1.761  -0.576  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.204   2.852  -0.642  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.105   2.649  -0.272  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.549   1.411   0.147  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.688   0.324   0.208  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.854  -2.335   0.779  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.257  -1.432  -0.688  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.564  -3.089  -0.278  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.565  -2.637   0.653  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.041  -0.401  -1.264  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.963  -1.986  -0.434  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.089   1.855  -0.859  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.566   3.835  -0.978  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.824   3.457  -0.300  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.570   1.212   0.444  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4   14
CONECT    4    5    5   18
CONECT    5    6    9
CONECT    6    7   19   20
CONECT    7    8    8    8
CONECT    9   10   10   14
CONECT   10   11   21
CONECT   11   12   12   22
CONECT   12   13   23
CONECT   13   14   14   24
END
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SMILES for HMDB0040973 (1-Methoxy-1H-indole-3-acetonitrile)

CON1C=C(CC#N)C2=CC=CC=C12
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INCHI for HMDB0040973 (1-Methoxy-1H-indole-3-acetonitrile)

InChI=1S/C11H10N2O/c1-14-13-8-9(6-7-12)10-4-2-3-5-11(10)13/h2-5,8H,6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Methoxy-1H-indole-3-acetonitrile, 9ciHMDB
1-MethoxyindoleacetonitrileHMDB
Caulilexin CMeSH
Chemical FormulaC11H10N2O
Average Molecular Weight186.2099
Monoisotopic Molecular Weight186.079312952
IUPAC Name2-(1-methoxy-1H-indol-3-yl)acetonitrile
Traditional Name2-(1-methoxyindol-3-yl)acetonitrile
CAS Registry Number30536-48-2
SMILES
CON1C=C(CC#N)C2=CC=CC=C12
InChI Identifier
InChI=1S/C11H10N2O/c1-14-13-8-9(6-7-12)10-4-2-3-5-11(10)13/h2-5,8H,6H2,1H3
InChI KeyLIJIPBYXIXTNLE-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
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Nitrile
  • Carbonitrile
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • 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 Solubility0.43 g/LALOGPS
logP2.58ALOGPS
logP1.47ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)13.41ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area37.95 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity55.09 m³·mol⁻¹ChemAxon
Polarizability19.72 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]+140.88431661259
DarkChem[M-H]-139.5331661259
DeepCCS[M-2H]-169.58930932474
DeepCCS[M+Na]+145.12830932474
AllCCS[M+H]+139.332859911
AllCCS[M+H-H2O]+135.032859911
AllCCS[M+NH4]+143.432859911
AllCCS[M+Na]+144.632859911
AllCCS[M-H]-141.132859911
AllCCS[M+Na-2H]-141.232859911
AllCCS[M+HCOO]-141.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Methoxy-1H-indole-3-acetonitrileCON1C=C(CC#N)C2=CC=CC=C122834.8Standard polar33892256
1-Methoxy-1H-indole-3-acetonitrileCON1C=C(CC#N)C2=CC=CC=C121708.8Standard non polar33892256
1-Methoxy-1H-indole-3-acetonitrileCON1C=C(CC#N)C2=CC=CC=C121788.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methoxy-1H-indole-3-acetonitrile GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-0900000000-179a059432ad7520a37f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methoxy-1H-indole-3-acetonitrile GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methoxy-1H-indole-3-acetonitrile 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 - 1-Methoxy-1H-indole-3-acetonitrile 10V, Positive-QTOFsplash10-000i-0900000000-adcdc296c2ae6664c9db2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-acetonitrile 20V, Positive-QTOFsplash10-00du-0900000000-9836c3795877cca472502017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-acetonitrile 40V, Positive-QTOFsplash10-002f-2900000000-22946ed9f61bbf1d579c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-acetonitrile 10V, Negative-QTOFsplash10-000i-0900000000-7005f1ac861ec3089be32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-acetonitrile 20V, Negative-QTOFsplash10-0a4i-0900000000-31429a57fc38aad65f0d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-acetonitrile 40V, Negative-QTOFsplash10-056r-9800000000-8220dd2b30b2d3f390022017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-acetonitrile 10V, Negative-QTOFsplash10-000i-0900000000-2f96e00f159950cb03b82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-acetonitrile 20V, Negative-QTOFsplash10-0udi-0900000000-fdf6ef885f74b3fa83a82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-acetonitrile 40V, Negative-QTOFsplash10-0udi-0900000000-f9cb3cf4e2f5d4eee6512021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-acetonitrile 10V, Positive-QTOFsplash10-000i-0900000000-e09d74d6ab225fbeff542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-acetonitrile 20V, Positive-QTOFsplash10-000i-0900000000-473628e7743cde5d31ea2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-acetonitrile 40V, Positive-QTOFsplash10-003r-0900000000-e31799a61db96fd930e42021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB020828
KNApSAcK IDC00000105
Chemspider ID10129174
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11954881
PDB IDNot Available
ChEBI IDNot Available
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.. .