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Showing metabocard for Benzyl isothiocyanate (HMDB0033969)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:44:35 UTC
Update Date2023-02-21 17:23:50 UTC
HMDB IDHMDB0033969
Secondary Accession Numbers
  • HMDB33969
Metabolite Identification
Common NameBenzyl isothiocyanate
DescriptionBenzyl isothiocyanate, also known as benzylsenfoel or a-isothiocyanatotoluene, 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 isothiocyanate has been detected, but not quantified in, garden cresses (Lepidium sativum) and horseradishes (Armoracia rusticana). This could make benzyl isothiocyanate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Benzyl isothiocyanate.
Structure
Data?1677000230
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033969 (Benzyl isothiocyanate)


  Mrv0541 05061307282D          

 10 10  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
    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  2  0  0  0  0
M  END
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3D MOL for HMDB0033969 (Benzyl isothiocyanate)

HMDB0033969
     RDKit          3D
Benzyl isothiocyanate
 17 17  0  0  0  0  0  0  0  0999 V2000
    3.4182    1.9098    0.3545 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738    0.5075   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728   -0.7409   -0.2198 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -1.3974    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   -0.5703    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584    0.3120    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062    1.0813    0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584    0.9898   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297    0.1073   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   -0.6581   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -2.3692   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681   -1.6297    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185    0.3905    1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    1.7808    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481    1.6003   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3232    0.0397   -2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -1.3534   -1.8575 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  4 11  1  0
  4 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
M  END
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3D SDF for HMDB0033969 (Benzyl isothiocyanate)


  Mrv0541 05061307282D          

 10 10  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
    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033969

> <DATABASE_NAME>
hmdb

> <SMILES>
S=C=NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

> <INCHI_KEY>
MDKCFLQDBWCQCV-UHFFFAOYSA-N

> <FORMULA>
C8H7NS

> <MOLECULAR_WEIGHT>
149.213

> <EXACT_MASS>
149.029919919

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.15908151966592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(isothiocyanatomethyl)benzene

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.794123171333333

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.163156684995442

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
45.9417

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl isothiocyanate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0033969 (Benzyl isothiocyanate)

HMDB0033969
     RDKit          3D
Benzyl isothiocyanate
 17 17  0  0  0  0  0  0  0  0999 V2000
    3.4182    1.9098    0.3545 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738    0.5075   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728   -0.7409   -0.2198 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -1.3974    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   -0.5703    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584    0.3120    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062    1.0813    0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584    0.9898   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297    0.1073   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   -0.6581   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -2.3692   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681   -1.6297    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185    0.3905    1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    1.7808    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481    1.6003   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3232    0.0397   -2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -1.3534   -1.8575 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  4 11  1  0
  4 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
M  END
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PDB for HMDB0033969 (Benzyl isothiocyanate)

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       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   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   6.160   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  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM   10  S   UNK     0       0.000   7.700   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    8    9                                                       
CONECT    7    9   10                                                       
CONECT    8    4    5    6                                                  
CONECT    9    6    7                                                       
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0033969 (Benzyl isothiocyanate)

COMPND    HMDB0033969
HETATM    1  S1  UNL     1       3.418   1.910   0.355  1.00  0.00           S  
HETATM    2  C1  UNL     1       2.774   0.508  -0.109  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.573  -0.741  -0.220  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.394  -1.397   0.265  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.168  -0.570   0.083  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.258   0.312   1.056  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.406   1.081   0.878  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.158   0.990  -0.275  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.730   0.107  -1.245  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.587  -0.658  -1.067  1.00  0.00           C  
HETATM   11  H1  UNL     1       1.305  -2.369  -0.286  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.568  -1.630   1.344  1.00  0.00           H  
HETATM   13  H3  UNL     1       0.319   0.391   1.955  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.738   1.781   1.658  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.048   1.600  -0.388  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.323   0.040  -2.147  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.269  -1.353  -1.857  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3
CONECT    3    4
CONECT    4    5   11   12
CONECT    5    6    6   10
CONECT    6    7   13
CONECT    7    8    8   14
CONECT    8    9   15
CONECT    9   10   10   16
CONECT   10   17
END
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SMILES for HMDB0033969 (Benzyl isothiocyanate)

S=C=NCC1=CC=CC=C1
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INCHI for HMDB0033969 (Benzyl isothiocyanate)

InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
alpha-IsothiocyanatotolueneChEBI
BenzylsenfoelChEBI
Isothiocyanic acid, benzyl esterChEBI
a-IsothiocyanatotolueneGenerator
Α-isothiocyanatotolueneGenerator
Isothiocyanate, benzyl esterGenerator
Benzyl isothiocyanic acidGenerator
(Isothiocyanatomethyl)-benzeneHMDB
(Isothiocyanatomethyl)benzeneHMDB
(Isothiocyanatomethyl)benzene, 9ciHMDB
AB 2HMDB
alpha-Isothiocyanato-tolueneHMDB
Benzyl isothio cyanateHMDB
Benzyl mustard oilHMDB
Benzyl-isothiocyanateHMDB
BenzylisothiocyanateHMDB
Isothiocyanato-methyl-benzeneHMDB
Isothiocyanic acid benzyl esterHMDB
IsothiocyanotaomethylbenzeneHMDB
Phenylmethyl isothiocyanateHMDB
Pmitc CPDHMDB
TromacapsHMDB
TromalytHMDB
Tromalyt active substanceHMDB
TromocapsHMDB
UrogranHMDB
3-Benzylisothiocyanic acidHMDB
Chemical FormulaC8H7NS
Average Molecular Weight149.213
Monoisotopic Molecular Weight149.029919919
IUPAC Name(isothiocyanatomethyl)benzene
Traditional Namebenzyl isothiocyanate
CAS Registry Number622-78-6
SMILES
S=C=NCC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
InChI KeyMDKCFLQDBWCQCV-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 Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point41 °CNot Available
Boiling Point242.00 to 243.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.11 mg/mL at 25 °CNot Available
LogP3.16Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.057 g/LALOGPS
logP3.22ALOGPS
logP2.79ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.94 m³·mol⁻¹ChemAxon
Polarizability16.16 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]+131.62131661259
DarkChem[M-H]-125.88831661259
DeepCCS[M+H]+126.58930932474
DeepCCS[M-H]-123.50130932474
DeepCCS[M-2H]-160.33630932474
DeepCCS[M+Na]+135.47430932474
AllCCS[M+H]+129.832859911
AllCCS[M+H-H2O]+125.232859911
AllCCS[M+NH4]+134.032859911
AllCCS[M+Na]+135.232859911
AllCCS[M-H]-129.632859911
AllCCS[M+Na-2H]-131.332859911
AllCCS[M+HCOO]-133.232859911

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, 2022.4.8 minutes32390414
Predicted by Siyang on May 30, 202212.3599 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.43 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1808.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid493.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid191.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid328.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid129.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid509.2 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 Acid630.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)236.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1162.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid428.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1161.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid333.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid373.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate538.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA357.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water89.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Benzyl isothiocyanateS=C=NCC1=CC=CC=C12134.6Standard polar33892256
Benzyl isothiocyanateS=C=NCC1=CC=CC=C11332.5Standard non polar33892256
Benzyl isothiocyanateS=C=NCC1=CC=CC=C11364.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Benzyl isothiocyanate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-29b203aa3cc9f04c2fda2017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzyl isothiocyanate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzyl isothiocyanate 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 isothiocyanate 10V, Positive-QTOFsplash10-0udi-0900000000-c83b146c4b125e3d9b832015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl isothiocyanate 20V, Positive-QTOFsplash10-0udi-0900000000-e7980a61941ab132ea802015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl isothiocyanate 40V, Positive-QTOFsplash10-0udi-5900000000-33afb787a500e9b4e0db2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl isothiocyanate 10V, Negative-QTOFsplash10-0002-0900000000-6755d456251a0541ed942015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl isothiocyanate 20V, Negative-QTOFsplash10-0002-0900000000-2fcb3ba0537189b628de2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl isothiocyanate 40V, Negative-QTOFsplash10-0udj-4900000000-52000359d56b4bbd3d792015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl isothiocyanate 10V, Positive-QTOFsplash10-0006-9300000000-36e2dbdd7dd78a8f2f102021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl isothiocyanate 20V, Positive-QTOFsplash10-0006-9000000000-9428f84221678a6add2d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl isothiocyanate 40V, Positive-QTOFsplash10-00kf-9100000000-3969a1ae3b90f0b703962021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl isothiocyanate 10V, Negative-QTOFsplash10-0002-0900000000-3562640e821f8add3ef42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl isothiocyanate 20V, Negative-QTOFsplash10-0002-3900000000-6055c25e29b6bc71605a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl isothiocyanate 40V, Negative-QTOFsplash10-0a4i-9200000000-b4350e1294364ff09ad02021-09-24Wishart 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 IDFDB004133
KNApSAcK IDC00007675
Chemspider ID2256
KEGG Compound IDC03098
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBenzyl isothiocyanate
METLIN IDNot Available
PubChem Compound2346
PDB IDNot Available
ChEBI ID17484
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1012031
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.. .