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Showing metabocard for 7-(Methylthio)heptanenitrile (HMDB0031890)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:12 UTC
Update Date2023-02-21 17:21:27 UTC
HMDB IDHMDB0031890
Secondary Accession Numbers
  • HMDB31890
Metabolite Identification
Common Name7-(Methylthio)heptanenitrile
Description7-(Methylthio)heptanenitrile belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. Based on a literature review very few articles have been published on 7-(Methylthio)heptanenitrile.
Structure
Data?1677000087
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031890 (7-(Methylthio)heptanenitrile)


  Mrv0541 05061306122D          

 10  9  0  0  0  0            999 V2000
    8.7138   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -2.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  3  0  0  0  0
 10  1  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0031890 (7-(Methylthio)heptanenitrile)

HMDB0031890
     RDKit          3D
7-(Methylthio)heptanenitrile
 25 24  0  0  0  0  0  0  0  0999 V2000
    4.6588    0.8899    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744    0.5560   -0.5694 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -0.8014    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268   -1.0705   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    0.1590    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231   -0.2098   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194    0.9081   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7394    0.3817   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165   -0.7603   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5836   -1.6664    0.4208 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9136    0.1812    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809    1.9174    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3990    0.8467   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246   -1.7064    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826   -0.6309    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.9109    0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650   -1.3504   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    0.5126    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    0.9540   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -1.0670    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174   -0.4726   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244    1.2379    0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305    1.7783   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5192    1.1836   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541    0.1403   -1.9997 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
M  END
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3D SDF for HMDB0031890 (7-(Methylthio)heptanenitrile)


  Mrv0541 05061306122D          

 10  9  0  0  0  0            999 V2000
    8.7138   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -2.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  3  0  0  0  0
 10  1  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031890

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCCCCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NS/c1-10-8-6-4-2-3-5-7-9/h2-6,8H2,1H3

> <INCHI_KEY>
MAMGGQVRQMBXMB-UHFFFAOYSA-N

> <FORMULA>
C8H15NS

> <MOLECULAR_WEIGHT>
157.276

> <EXACT_MASS>
157.092520175

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.44757308522206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(methylsulfanyl)heptanenitrile

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.5151136486666665

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
47.2622

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(methylsulfanyl)heptanenitrile

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031890 (7-(Methylthio)heptanenitrile)

HMDB0031890
     RDKit          3D
7-(Methylthio)heptanenitrile
 25 24  0  0  0  0  0  0  0  0999 V2000
    4.6588    0.8899    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744    0.5560   -0.5694 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -0.8014    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268   -1.0705   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    0.1590    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231   -0.2098   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194    0.9081   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7394    0.3817   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165   -0.7603   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5836   -1.6664    0.4208 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9136    0.1812    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809    1.9174    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3990    0.8467   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246   -1.7064    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826   -0.6309    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.9109    0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650   -1.3504   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    0.5126    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    0.9540   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -1.0670    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174   -0.4726   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244    1.2379    0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305    1.7783   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5192    1.1836   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541    0.1403   -1.9997 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
M  END
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PDB for HMDB0031890 (7-(Methylthio)heptanenitrile)

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      16.266  -4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.597  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264  -4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.931  -4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.265  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.596  -4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598  -4.771   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.263  -5.541   0.000  0.00  0.00           N+0
HETATM   10  S   UNK     0      14.932  -4.001   0.000  0.00  0.00           S+0
CONECT    1   10                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7                                                            
CONECT   10    1    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0031890 (7-(Methylthio)heptanenitrile)

COMPND    HMDB0031890
HETATM    1  C1  UNL     1       4.659   0.890   0.008  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.974   0.556  -0.569  1.00  0.00           S  
HETATM    3  C2  UNL     1       2.222  -0.801   0.369  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.827  -1.071  -0.116  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.062   0.159   0.042  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.423  -0.210  -0.467  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.419   0.908  -0.377  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.739   0.382  -0.927  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.217  -0.760  -0.164  1.00  0.00           C  
HETATM   10  N1  UNL     1      -4.584  -1.666   0.421  1.00  0.00           N  
HETATM   11  H1  UNL     1       4.914   0.181   0.836  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.681   1.917   0.430  1.00  0.00           H  
HETATM   13  H3  UNL     1       5.399   0.847  -0.812  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.825  -1.706   0.162  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.283  -0.631   1.462  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.413  -1.911   0.470  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.865  -1.350  -1.170  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.074   0.513   1.092  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.393   0.954  -0.607  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.789  -1.067   0.105  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.317  -0.473  -1.541  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.624   1.238   0.654  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.131   1.778  -1.005  1.00  0.00           H  
HETATM   24  H14 UNL     1      -4.519   1.184  -0.939  1.00  0.00           H  
HETATM   25  H15 UNL     1      -3.554   0.140  -2.000  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   10   10
END
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SMILES for HMDB0031890 (7-(Methylthio)heptanenitrile)

CSCCCCCCC#N
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INCHI for HMDB0031890 (7-(Methylthio)heptanenitrile)

InChI=1S/C8H15NS/c1-10-8-6-4-2-3-5-7-9/h2-6,8H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
7-(Methylsulphanyl)heptanenitrileHMDB
Chemical FormulaC8H15NS
Average Molecular Weight157.276
Monoisotopic Molecular Weight157.092520175
IUPAC Name7-(methylsulfanyl)heptanenitrile
Traditional Name7-(methylsulfanyl)heptanenitrile
CAS Registry Number75272-78-5
SMILES
CSCCCCCCC#N
InChI Identifier
InChI=1S/C8H15NS/c1-10-8-6-4-2-3-5-7-9/h2-6,8H2,1H3
InChI KeyMAMGGQVRQMBXMB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOrganic cyanides
Direct ParentNitriles
Alternative Parents
Substituents
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Nitrile
  • Carbonitrile
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility343.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP2.9ALOGPS
logP2.52ChemAxon
logS-2.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity47.26 m³·mol⁻¹ChemAxon
Polarizability19.45 ųChemAxon
Number of Rings0ChemAxon
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]+136.37131661259
DarkChem[M-H]-130.94631661259
DeepCCS[M+H]+142.37830932474
DeepCCS[M-H]-140.3230932474
DeepCCS[M-2H]-176.34630932474
DeepCCS[M+Na]+151.34230932474
AllCCS[M+H]+136.032859911
AllCCS[M+H-H2O]+132.232859911
AllCCS[M+NH4]+139.632859911
AllCCS[M+Na]+140.632859911
AllCCS[M-H]-144.632859911
AllCCS[M+Na-2H]-146.932859911
AllCCS[M+HCOO]-149.632859911

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, 2022.5.53 minutes32390414
Predicted by Siyang on May 30, 202216.1209 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.05 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid33.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2013.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid552.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid190.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid372.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid363.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid635.5 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 Acid686.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)157.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1478.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid425.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1264.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid464.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid428.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate502.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA496.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water22.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7-(Methylthio)heptanenitrileCSCCCCCCC#N2154.0Standard polar33892256
7-(Methylthio)heptanenitrileCSCCCCCCC#N1360.2Standard non polar33892256
7-(Methylthio)heptanenitrileCSCCCCCCC#N1412.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 7-(Methylthio)heptanenitrile EI-B (Non-derivatized)splash10-03e9-9000000000-6a5898b538c7fbb464ae2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 7-(Methylthio)heptanenitrile EI-B (Non-derivatized)splash10-03e9-9000000000-6a5898b538c7fbb464ae2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-(Methylthio)heptanenitrile GC-MS (Non-derivatized) - 70eV, Positivesplash10-0hfw-9100000000-fb2f3c13ecd71f59d9152017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-(Methylthio)heptanenitrile GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-(Methylthio)heptanenitrile 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 - 7-(Methylthio)heptanenitrile 10V, Positive-QTOFsplash10-0a4i-1900000000-513268e695442b949ed72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-(Methylthio)heptanenitrile 20V, Positive-QTOFsplash10-0006-5900000000-c5413b07a69af2bfc8522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-(Methylthio)heptanenitrile 40V, Positive-QTOFsplash10-0kvp-9000000000-0886df2528ead91814d62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-(Methylthio)heptanenitrile 10V, Negative-QTOFsplash10-0a4j-5900000000-7f723800caba5731fa792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-(Methylthio)heptanenitrile 20V, Negative-QTOFsplash10-0002-9200000000-abc51092ecc6c0f7da972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-(Methylthio)heptanenitrile 40V, Negative-QTOFsplash10-0002-9000000000-2cffe22659cec8007c882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-(Methylthio)heptanenitrile 10V, Positive-QTOFsplash10-08gi-9700000000-da685757985b7d92628b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-(Methylthio)heptanenitrile 20V, Positive-QTOFsplash10-05nf-9000000000-98a14caaac371cab3c582021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-(Methylthio)heptanenitrile 40V, Positive-QTOFsplash10-07vl-9000000000-451d1236ad74f87eb2472021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-(Methylthio)heptanenitrile 10V, Negative-QTOFsplash10-0a4i-0900000000-160dbc2e16121856d6522021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-(Methylthio)heptanenitrile 20V, Negative-QTOFsplash10-0002-9200000000-eed15dfc941150d6f7822021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-(Methylthio)heptanenitrile 40V, Negative-QTOFsplash10-0002-9000000000-886b974d9a131d33dd522021-09-25Wishart 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 IDFDB008575
KNApSAcK IDC00057538
Chemspider ID4478011
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5319789
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1632201
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.. .