Hmdb loader

Showing metabocard for 1-(Isothiocyanatomethyl)-4-methoxybenzene (HMDB0032581)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:36 UTC
Update Date2023-02-21 17:22:25 UTC
HMDB IDHMDB0032581
Secondary Accession Numbers
  • HMDB32581
Metabolite Identification
Common Name1-(Isothiocyanatomethyl)-4-methoxybenzene
Description1-(Isothiocyanatomethyl)-4-methoxybenzene, also known as 4-methoxybenzyl isothiocyanate or phenethylidene-malononitrile, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on 1-(Isothiocyanatomethyl)-4-methoxybenzene.
Structure
Data?1677000145
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032581 (1-(Isothiocyanatomethyl)-4-methoxybenzene)


  Mrv0541 05061306342D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  1  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  2  0  0  0  0
M  END
Download

3D MOL for HMDB0032581 (1-(Isothiocyanatomethyl)-4-methoxybenzene)

HMDB0032581
     RDKit          3D
1-(Isothiocyanatomethyl)-4-methoxybenzene
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.5560    0.9970    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198    0.0105    0.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757   -0.2144    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710    0.5066   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658    0.2655   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301   -0.7107    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559   -0.9747   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5282   -0.1660    0.6482 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    1.0969    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759    2.6685    0.5067 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034   -1.4148    0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127   -1.1901    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213    1.1516    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033    1.9437   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335    0.6462   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.2813   -0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    0.8550   -1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846   -2.0267    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627   -0.7587   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -2.1892    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361   -1.7774    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  2  0
  6 11  1  0
 11 12  2  0
 12  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
 11 20  1  0
 12 21  1  0
M  END
Download

3D SDF for HMDB0032581 (1-(Isothiocyanatomethyl)-4-methoxybenzene)


  Mrv0541 05061306342D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  1  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032581

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(CN=C=S)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NOS/c1-11-9-4-2-8(3-5-9)6-10-7-12/h2-5H,6H2,1H3

> <INCHI_KEY>
IMFQYAJJXFXVMM-UHFFFAOYSA-N

> <FORMULA>
C9H9NOS

> <MOLECULAR_WEIGHT>
179.239

> <EXACT_MASS>
179.040484605

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.21117884896194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(isothiocyanatomethyl)-4-methoxybenzene

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
2.6364519056666667

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3410022888666

> <JCHEM_POLAR_SURFACE_AREA>
21.59

> <JCHEM_REFRACTIVITY>
52.404900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(isothiocyanatomethyl)-4-methoxybenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032581 (1-(Isothiocyanatomethyl)-4-methoxybenzene)

HMDB0032581
     RDKit          3D
1-(Isothiocyanatomethyl)-4-methoxybenzene
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.5560    0.9970    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198    0.0105    0.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757   -0.2144    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710    0.5066   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658    0.2655   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301   -0.7107    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559   -0.9747   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5282   -0.1660    0.6482 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    1.0969    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759    2.6685    0.5067 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034   -1.4148    0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127   -1.1901    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213    1.1516    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033    1.9437   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335    0.6462   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.2813   -0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    0.8550   -1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846   -2.0267    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627   -0.7587   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -2.1892    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361   -1.7774    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  2  0
  6 11  1  0
 11 12  2  0
 12  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
 11 20  1  0
 12 21  1  0
M  END
Download

PDB for HMDB0032581 (1-(Isothiocyanatomethyl)-4-methoxybenzene)

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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       2.667  -6.160   0.000  0.00  0.00           S+0
CONECT    1   11                                                            
CONECT    2    4    8                                                       
CONECT    3    5    8                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6    8   10                                                       
CONECT    7   10   12                                                       
CONECT    8    2    3    6                                                  
CONECT    9    4    5   11                                                  
CONECT   10    6    7                                                       
CONECT   11    1    9                                                       
CONECT   12    7                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
Download

3D PDB for HMDB0032581 (1-(Isothiocyanatomethyl)-4-methoxybenzene)

COMPND    HMDB0032581
HETATM    1  C1  UNL     1      -3.556   0.997   0.075  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.820   0.011   0.773  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.476  -0.214   0.518  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.771   0.507  -0.428  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.566   0.265  -0.665  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.230  -0.711   0.048  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.656  -0.975  -0.197  1.00  0.00           C  
HETATM    8  N1  UNL     1       3.528  -0.166   0.648  1.00  0.00           N  
HETATM    9  C7  UNL     1       3.326   1.097   0.604  1.00  0.00           C  
HETATM   10  S1  UNL     1       3.676   2.668   0.507  1.00  0.00           S  
HETATM   11  C8  UNL     1       0.503  -1.415   0.986  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.813  -1.190   1.231  1.00  0.00           C  
HETATM   13  H1  UNL     1      -4.521   1.152   0.599  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.003   1.944  -0.051  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.833   0.646  -0.954  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.315   1.281  -0.988  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.091   0.855  -1.421  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.885  -2.027   0.022  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.963  -0.759  -1.243  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.021  -2.189   1.555  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.336  -1.777   1.984  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   11
CONECT    7    8   18   19
CONECT    8    9    9
CONECT    9   10   10
CONECT   11   12   12   20
CONECT   12   21
END
Download

SMILES for HMDB0032581 (1-(Isothiocyanatomethyl)-4-methoxybenzene)

COC1=CC=C(CN=C=S)C=C1
Download

INCHI for HMDB0032581 (1-(Isothiocyanatomethyl)-4-methoxybenzene)

InChI=1S/C9H9NOS/c1-11-9-4-2-8(3-5-9)6-10-7-12/h2-5H,6H2,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(Isothiocyanatomethyl)-4-methoxy-benzeneHMDB
1-(Isothiocyanatomethyl)-4-methoxybenzene, 9ciHMDB
4-Methoxybenzyl isothiocyanateHMDB
Phenethylidene-malononitrileHMDB
4-Methoxybenzyl isothiocyanic acidHMDB
Chemical FormulaC9H9NOS
Average Molecular Weight179.239
Monoisotopic Molecular Weight179.040484605
IUPAC Name1-(isothiocyanatomethyl)-4-methoxybenzene
Traditional Name1-(isothiocyanatomethyl)-4-methoxybenzene
CAS Registry Number3694-57-3
SMILES
COC1=CC=C(CN=C=S)C=C1
InChI Identifier
InChI=1S/C9H9NOS/c1-11-9-4-2-8(3-5-9)6-10-7-12/h2-5H,6H2,1H3
InChI KeyIMFQYAJJXFXVMM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Isothiocyanate
  • Ether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organosulfur compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility127.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.04 g/LALOGPS
logP3.55ALOGPS
logP2.64ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area21.59 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.4 m³·mol⁻¹ChemAxon
Polarizability19.21 ųChemAxon
Number of Rings1ChemAxon
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]+140.11931661259
DarkChem[M-H]-139.39631661259
DeepCCS[M+H]+136.8630932474
DeepCCS[M-H]-133.03330932474
DeepCCS[M-2H]-170.62930932474
DeepCCS[M+Na]+146.16830932474
AllCCS[M+H]+137.232859911
AllCCS[M+H-H2O]+132.932859911
AllCCS[M+NH4]+141.132859911
AllCCS[M+Na]+142.332859911
AllCCS[M-H]-138.732859911
AllCCS[M+Na-2H]-139.932859911
AllCCS[M+HCOO]-141.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.48 minutes32390414
Predicted by Siyang on May 30, 202212.2792 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.78 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1831.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid455.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid176.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid286.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid132.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid494.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid644.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)137.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1148.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid419.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1125.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid337.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid368.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate507.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA352.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water65.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-(Isothiocyanatomethyl)-4-methoxybenzeneCOC1=CC=C(CN=C=S)C=C12466.2Standard polar33892256
1-(Isothiocyanatomethyl)-4-methoxybenzeneCOC1=CC=C(CN=C=S)C=C11556.9Standard non polar33892256
1-(Isothiocyanatomethyl)-4-methoxybenzeneCOC1=CC=C(CN=C=S)C=C11614.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-(Isothiocyanatomethyl)-4-methoxybenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-7900000000-fae0a5626d66d33f96652017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(Isothiocyanatomethyl)-4-methoxybenzene 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-(Isothiocyanatomethyl)-4-methoxybenzene 10V, Positive-QTOFsplash10-001i-0900000000-4fb9b147af79d43a43672015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Isothiocyanatomethyl)-4-methoxybenzene 20V, Positive-QTOFsplash10-001i-0900000000-8e7d22045013c3ed04cc2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Isothiocyanatomethyl)-4-methoxybenzene 40V, Positive-QTOFsplash10-0w30-2900000000-53bc23e1b4a858ebe9782015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Isothiocyanatomethyl)-4-methoxybenzene 10V, Negative-QTOFsplash10-004i-0900000000-41927bcc2d19909d23e12015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Isothiocyanatomethyl)-4-methoxybenzene 20V, Negative-QTOFsplash10-004i-0900000000-6fd18b426fe0bbf857752015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Isothiocyanatomethyl)-4-methoxybenzene 40V, Negative-QTOFsplash10-03di-3900000000-a723c4afc6a98daac8d52015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Isothiocyanatomethyl)-4-methoxybenzene 10V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Isothiocyanatomethyl)-4-methoxybenzene 20V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Isothiocyanatomethyl)-4-methoxybenzene 40V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Isothiocyanatomethyl)-4-methoxybenzene 10V, Positive-QTOFsplash10-00e9-1900000000-71bb3ed6fc04bee11eff2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Isothiocyanatomethyl)-4-methoxybenzene 20V, Positive-QTOFsplash10-00di-5900000000-ef46d7bea10f614a8a832021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Isothiocyanatomethyl)-4-methoxybenzene 40V, Positive-QTOFsplash10-004l-9100000000-da4be807afbe531478232021-09-24Wishart 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 IDFDB010518
KNApSAcK IDNot Available
Chemspider ID109812
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound123197
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1830361
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.. .