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Showing metabocard for 1-Isothiocyanato-3-phenylpropane (HMDB0038444)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:45:43 UTC
Update Date2023-02-21 17:26:35 UTC
HMDB IDHMDB0038444
Secondary Accession Numbers
  • HMDB38444
Metabolite Identification
Common Name1-Isothiocyanato-3-phenylpropane
Description1-Isothiocyanato-3-phenylpropane 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. 1-Isothiocyanato-3-phenylpropane has been detected, but not quantified in, brassicas and horseradishes (Armoracia rusticana). This could make 1-isothiocyanato-3-phenylpropane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Isothiocyanato-3-phenylpropane.
Structure
Data?1677000395
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038444 (1-Isothiocyanato-3-phenylpropane)


  Mrv0541 05061310272D          

 12 12  0  0  0  0            999 V2000
    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
    0.0000    2.4750    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    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
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  2  0  0  0  0
M  END
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3D MOL for HMDB0038444 (1-Isothiocyanato-3-phenylpropane)

HMDB0038444
     RDKit          3D
1-Isothiocyanato-3-phenylpropane
 23 23  0  0  0  0  0  0  0  0999 V2000
    4.8854    1.7663   -0.3150 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655    0.6512    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -0.3652    0.7497 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509   -1.2535   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -0.7050   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -0.5777    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975   -0.0633    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009   -0.8277    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412   -0.2439   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020    1.1354   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970    1.9135    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867    1.3127    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781   -1.4915   -1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589   -2.2312    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    0.2345   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593   -1.4370   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194   -1.6003    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768    0.0639    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524   -1.9020    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076   -0.8746   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877    1.5466   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431    2.9868    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333    1.9619    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
M  END
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3D SDF for HMDB0038444 (1-Isothiocyanato-3-phenylpropane)


  Mrv0541 05061310272D          

 12 12  0  0  0  0            999 V2000
    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
    0.0000    2.4750    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    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
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038444

> <DATABASE_NAME>
hmdb

> <SMILES>
S=C=NCCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NS/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2

> <INCHI_KEY>
GRUOGLPIAPZLHJ-UHFFFAOYSA-N

> <FORMULA>
C10H11NS

> <MOLECULAR_WEIGHT>
177.266

> <EXACT_MASS>
177.061220047

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.28396667860104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-isothiocyanatopropyl)benzene

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.527353041333333

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9166490356655213

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
55.297700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3phenylpropylisothiocyanate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038444 (1-Isothiocyanato-3-phenylpropane)

HMDB0038444
     RDKit          3D
1-Isothiocyanato-3-phenylpropane
 23 23  0  0  0  0  0  0  0  0999 V2000
    4.8854    1.7663   -0.3150 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655    0.6512    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -0.3652    0.7497 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509   -1.2535   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -0.7050   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -0.5777    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975   -0.0633    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009   -0.8277    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412   -0.2439   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020    1.1354   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970    1.9135    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867    1.3127    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781   -1.4915   -1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589   -2.2312    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    0.2345   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593   -1.4370   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194   -1.6003    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768    0.0639    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524   -1.9020    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076   -0.8746   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877    1.5466   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431    2.9868    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333    1.9619    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
M  END
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PDB for HMDB0038444 (1-Isothiocyanato-3-phenylpropane)

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       1.334  -0.770   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       0.000   4.620   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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.334   6.930   0.000  0.00  0.00           N+0
HETATM   12  S   UNK     0      -1.334  10.010   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    7    8                                                       
CONECT    5    2   10                                                       
CONECT    6    3   10                                                       
CONECT    7    4   10                                                       
CONECT    8    4   11                                                       
CONECT    9   11   12                                                       
CONECT   10    5    6    7                                                  
CONECT   11    8    9                                                       
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0038444 (1-Isothiocyanato-3-phenylpropane)

COMPND    HMDB0038444
HETATM    1  S1  UNL     1       4.885   1.766  -0.315  1.00  0.00           S  
HETATM    2  C1  UNL     1       3.965   0.651   0.387  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.278  -0.365   0.750  1.00  0.00           N  
HETATM    4  C2  UNL     1       2.651  -1.253  -0.190  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.291  -0.705  -0.643  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.447  -0.578   0.591  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.897  -0.063   0.342  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.001  -0.828   0.059  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.241  -0.244  -0.163  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.402   1.135  -0.107  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.297   1.914   0.177  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.087   1.313   0.393  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.278  -1.492  -1.053  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.459  -2.231   0.337  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.439   0.234  -1.178  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.859  -1.437  -1.356  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.419  -1.600   1.067  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.977   0.064   1.325  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.852  -1.902   0.020  1.00  0.00           H  
HETATM   20  H8  UNL     1      -4.108  -0.875  -0.387  1.00  0.00           H  
HETATM   21  H9  UNL     1      -4.388   1.547  -0.287  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.443   2.987   0.217  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.233   1.962   0.615  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3
CONECT    3    4
CONECT    4    5   13   14
CONECT    5    6   15   16
CONECT    6    7   17   18
CONECT    7    8    8   12
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   11   21
CONECT   11   12   12   22
CONECT   12   23
END
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SMILES for HMDB0038444 (1-Isothiocyanato-3-phenylpropane)

S=C=NCCCC1=CC=CC=C1
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INCHI for HMDB0038444 (1-Isothiocyanato-3-phenylpropane)

InChI=1S/C10H11NS/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(3-Isothiocyanatopropyl)benzeneChEMBL, HMDB
(3-Isothiocyanatopropyl)-benzeneHMDB
(3-Isothiocyanatopropyl)benzene, 9ciHMDB
3-Phenylpropyl isothiocyanateHMDB
3-Phenylpropyl isothiocynateHMDB
Isothiocyanic acid 3-phenylpropyl esterHMDB
Phenylpropyl isothiocyanateHMDB
PpitcHMDB
Chemical FormulaC10H11NS
Average Molecular Weight177.266
Monoisotopic Molecular Weight177.061220047
IUPAC Name(3-isothiocyanatopropyl)benzene
Traditional Name3phenylpropylisothiocyanate
CAS Registry Number2627-27-2
SMILES
S=C=NCCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C10H11NS/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
InChI KeyGRUOGLPIAPZLHJ-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
  • Isothiocyanate
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility32.28 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.017 g/LALOGPS
logP3.73ALOGPS
logP3.53ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.3 m³·mol⁻¹ChemAxon
Polarizability20.28 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]+140.11331661259
DarkChem[M-H]-136.56231661259
DeepCCS[M+H]+135.58630932474
DeepCCS[M-H]-132.57430932474
DeepCCS[M-2H]-169.43830932474
DeepCCS[M+Na]+144.85930932474
AllCCS[M+H]+137.232859911
AllCCS[M+H-H2O]+132.932859911
AllCCS[M+NH4]+141.132859911
AllCCS[M+Na]+142.232859911
AllCCS[M-H]-140.832859911
AllCCS[M+Na-2H]-141.932859911
AllCCS[M+HCOO]-143.332859911

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, 2022.6.48 minutes32390414
Predicted by Siyang on May 30, 202213.9117 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.94 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1694.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid507.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid198.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid327.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid360.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid589.8 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 Acid696.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)105.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1264.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid493.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1363.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid349.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid405.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate411.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA399.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water39.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Isothiocyanato-3-phenylpropaneS=C=NCCCC1=CC=CC=C12318.1Standard polar33892256
1-Isothiocyanato-3-phenylpropaneS=C=NCCCC1=CC=CC=C11514.7Standard non polar33892256
1-Isothiocyanato-3-phenylpropaneS=C=NCCCC1=CC=CC=C11572.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Isothiocyanato-3-phenylpropane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9400000000-db5430aa19b2b0255ff82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Isothiocyanato-3-phenylpropane 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-Isothiocyanato-3-phenylpropane 10V, Positive-QTOFsplash10-004i-1900000000-1d11f17df3f9fdb473162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-3-phenylpropane 20V, Positive-QTOFsplash10-014i-2900000000-22050b7d615776a259e12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-3-phenylpropane 40V, Positive-QTOFsplash10-00kf-9500000000-1414f978327eca0fcaef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-3-phenylpropane 10V, Negative-QTOFsplash10-004i-2900000000-b1eca43504d039f567c72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-3-phenylpropane 20V, Negative-QTOFsplash10-056r-7900000000-11f47819cfd3266999e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-3-phenylpropane 40V, Negative-QTOFsplash10-0a4i-9100000000-5eb296181d586f5118082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-3-phenylpropane 10V, Negative-QTOFsplash10-0a6r-9400000000-d2d2df09cb8f4dece7922021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-3-phenylpropane 20V, Negative-QTOFsplash10-0a4i-9300000000-7eb77f806c577bf4de7c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-3-phenylpropane 40V, Negative-QTOFsplash10-0a4i-9000000000-8a634ce6f62c19fb2d662021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-3-phenylpropane 10V, Positive-QTOFsplash10-016u-2900000000-6c827c01d9fee11cd8872021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-3-phenylpropane 20V, Positive-QTOFsplash10-00kf-9500000000-1eb0f484ff497954c2862021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-3-phenylpropane 40V, Positive-QTOFsplash10-0006-9100000000-db5a163428327bfd901e2021-09-25Wishart 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 IDFDB017802
KNApSAcK IDNot Available
Chemspider ID68324
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75815
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1632381
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.. .