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Showing metabocard for Benzyl methyl sulfide (HMDB0031314)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:16 UTC
Update Date2023-02-21 17:20:21 UTC
HMDB IDHMDB0031314
Secondary Accession Numbers
  • HMDB31314
Metabolite Identification
Common NameBenzyl methyl sulfide
DescriptionBenzyl methyl sulfide belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Benzyl methyl sulfide is a beef, burnt, and chicken tasting compound. Benzyl methyl sulfide has been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), domestic pigs (Sus scrofa domestica), and milk (cow). This could make benzyl methyl sulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Benzyl methyl sulfide.
Structure
Data?1677000021
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031314 (Benzyl methyl sulfide)


  Mrv1652307171819252D          

  9  9  0  0  0  0            999 V2000
    0.0000    3.3000    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
    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    2.0625    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
    0.0000    2.4750    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
  6  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for HMDB0031314 (Benzyl methyl sulfide)

HMDB0031314
     RDKit          3D
Benzyl methyl sulfide
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.9257   -0.4415    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604    1.2310    0.5885 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    1.3205   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309    0.5421   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    1.1418    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284    0.4576    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702   -0.8617    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -1.4963   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -0.7763   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8174   -0.8361    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208   -0.4093    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238   -1.1306    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    2.3882   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323    0.9441   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634    2.1946    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.9641    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -1.4250    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -2.5323   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -1.2749   -1.2483 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  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0031314 (Benzyl methyl sulfide)


  Mrv1652307171819252D          

  9  9  0  0  0  0            999 V2000
    0.0000    3.3000    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
    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    2.0625    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
    0.0000    2.4750    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
  6  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031314

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3

> <INCHI_KEY>
OFQPKKGMNWASPN-UHFFFAOYSA-N

> <FORMULA>
C8H10S

> <MOLECULAR_WEIGHT>
138.23

> <EXACT_MASS>
138.05032101

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.020017214244465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(methylsulfanyl)methyl]benzene

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.8442746546666666

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
43.5535

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzene, (methylthio)methyl -

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031314 (Benzyl methyl sulfide)

HMDB0031314
     RDKit          3D
Benzyl methyl sulfide
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.9257   -0.4415    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604    1.2310    0.5885 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    1.3205   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309    0.5421   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    1.1418    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284    0.4576    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702   -0.8617    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -1.4963   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -0.7763   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8174   -0.8361    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208   -0.4093    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238   -1.1306    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    2.3882   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323    0.9441   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634    2.1946    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.9641    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -1.4250    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -2.5323   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -1.2749   -1.2483 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  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0031314 (Benzyl methyl sulfide)

HEADER    PROTEIN                                 17-JUL-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUL-18         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       0.000   4.620   0.000  0.00  0.00           S+0
CONECT    1    9                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    8                                                       
CONECT    7    8    9                                                       
CONECT    8    5    6    7                                                  
CONECT    9    1    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0031314 (Benzyl methyl sulfide)

COMPND    HMDB0031314
HETATM    1  C1  UNL     1       2.926  -0.442   0.725  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.260   1.231   0.588  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.992   1.321  -0.674  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.231   0.542  -0.348  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.279   1.142   0.352  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.428   0.458   0.674  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.570  -0.862   0.303  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.541  -1.496  -0.400  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.408  -0.776  -0.701  1.00  0.00           C  
HETATM   10  H1  UNL     1       2.817  -0.836   1.774  1.00  0.00           H  
HETATM   11  H2  UNL     1       4.021  -0.409   0.519  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.424  -1.131   0.013  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.724   2.388  -0.905  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.432   0.944  -1.623  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.163   2.195   0.646  1.00  0.00           H  
HETATM   16  H7  UNL     1      -3.215   0.964   1.218  1.00  0.00           H  
HETATM   17  H8  UNL     1      -3.470  -1.425   0.546  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.679  -2.532  -0.677  1.00  0.00           H  
HETATM   19  H10 UNL     1       0.388  -1.275  -1.248  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4   13   14
CONECT    4    5    5    9
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   19
END
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SMILES for HMDB0031314 (Benzyl methyl sulfide)

CSCC1=CC=CC=C1
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INCHI for HMDB0031314 (Benzyl methyl sulfide)

InChI=1S/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Benzyl methyl sulphideGenerator
((methylthio)Methyl)-benzeneHMDB
((methylthio)Methyl)benzeneHMDB
1-Phenyl-2-thiapropaneHMDB
alpha-(methylthio)TolueneHMDB
BenzylmethylsulphideHMDB
FEMA 3597HMDB
Methyl benzyl sulfideHMDB
Methylsulfanyl-methyl-benzeneHMDB
MethylthiomethylbenzeneHMDB
N-CyclohexylformamideHMDB
PTFHMDB
Sulfide, benzyl methylHMDB
Sulfide, benzyl methyl (8ci)HMDB
[(Methylsulfanyl)methyl]benzeneHMDB
[(methylthio)Methyl]-benzeneHMDB
[(methylthio)Methyl]benzene, 9ciHMDB
[(Methylsulphanyl)methyl]benzeneGenerator
Chemical FormulaC8H10S
Average Molecular Weight138.23
Monoisotopic Molecular Weight138.05032101
IUPAC Name[(methylsulfanyl)methyl]benzene
Traditional Namebenzene, (methylthio)methyl -
CAS Registry Number766-92-7
SMILES
CSCC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChI KeyOFQPKKGMNWASPN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-30 °CNot Available
Boiling Point196.00 to 198.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility486.3 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.173 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP2.73ALOGPS
logP2.84ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.55 m³·mol⁻¹ChemAxon
Polarizability16.02 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+127.09731661259
DarkChem[M-H]-124.51831661259
DeepCCS[M+H]+126.56730932474
DeepCCS[M-H]-123.55930932474
DeepCCS[M-2H]-160.43630932474
DeepCCS[M+Na]+135.27230932474
AllCCS[M+H]+125.432859911
AllCCS[M+H-H2O]+120.732859911
AllCCS[M+NH4]+129.732859911
AllCCS[M+Na]+131.032859911
AllCCS[M-H]-129.232859911
AllCCS[M+Na-2H]-131.332859911
AllCCS[M+HCOO]-133.532859911

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, 2022.6.34 minutes32390414
Predicted by Siyang on May 30, 202213.8211 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.67 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1889.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid491.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid182.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid338.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid307.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid651.9 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 Acid717.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)179.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1230.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid444.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1234.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid397.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid433.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate491.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA363.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water45.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Benzyl methyl sulfideCSCC1=CC=CC=C11891.6Standard polar33892256
Benzyl methyl sulfideCSCC1=CC=CC=C11149.3Standard non polar33892256
Benzyl methyl sulfideCSCC1=CC=CC=C11192.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Benzyl methyl sulfide EI-B (Non-derivatized)splash10-0006-9100000000-55d88a5b25c7e51568412017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl methyl sulfide EI-B (Non-derivatized)splash10-0006-9100000000-55d88a5b25c7e51568412018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzyl methyl sulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-05c9b097df7e509a98022017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzyl methyl sulfide 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 - Benzyl methyl sulfide 10V, Positive-QTOFsplash10-000i-3900000000-4a8a11c76497eca3d1392016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl sulfide 20V, Positive-QTOFsplash10-000f-9500000000-2693be72ed86c6b0f24a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl sulfide 40V, Positive-QTOFsplash10-006x-9300000000-72a66583ec420a5494c62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl sulfide 10V, Negative-QTOFsplash10-0002-9000000000-f5a59dfa54d7ec7cef7f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl sulfide 20V, Negative-QTOFsplash10-000b-9200000000-f759e9fc190b16663df12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl sulfide 40V, Negative-QTOFsplash10-0002-9000000000-c0e327144134520a8ee72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl sulfide 10V, Positive-QTOFsplash10-0006-9100000000-4fa5fbb1338ed8ff842e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl sulfide 20V, Positive-QTOFsplash10-0006-9000000000-6500f0be88be546e15b62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl sulfide 40V, Positive-QTOFsplash10-0006-9100000000-183c81f6f4bd742be3b92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl sulfide 10V, Negative-QTOFsplash10-000i-0900000000-b2ac18843ae69f673fdc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl sulfide 20V, Negative-QTOFsplash10-000l-8900000000-9ae8b80d359052d46da82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl sulfide 40V, Negative-QTOFsplash10-002f-9000000000-9ebdbd9383f7c84050f72021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB003371
KNApSAcK IDNot Available
Chemspider ID12475
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13016
PDB IDPTF
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037001
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.. .