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Showing metabocard for 2-(Thiocyanomethylthio)benzothiazole (HMDB0245617)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:40:34 UTC
Update Date2021-09-26 22:54:11 UTC
HMDB IDHMDB0245617
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-(Thiocyanomethylthio)benzothiazole
Description2-(Thiocyanomethylthio)benzothiazole belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Based on a literature review very few articles have been published on 2-(Thiocyanomethylthio)benzothiazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(thiocyanomethylthio)benzothiazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(Thiocyanomethylthio)benzothiazole is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245617 (2-(Thiocyanomethylthio)benzothiazole)


  Mrv0541 08291403462D          

 14 15  0  0  0  0            999 V2000
    6.3931    2.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8056    2.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    2.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931    3.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556    2.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    3.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    3.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486    3.0411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    4.2741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479    4.2741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    4.1972    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
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
 10  5  3  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
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3D MOL for HMDB0245617 (2-(Thiocyanomethylthio)benzothiazole)

HMDB0245617
     RDKit          3D
2-(Thiocyanomethylthio)benzothiazole
 20 21  0  0  0  0  0  0  0  0999 V2000
    2.5341    1.9797    0.2714 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    1.0668    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528   -0.2786    0.1481 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -1.6255   -0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.3886   -0.0186 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875   -1.4249    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097   -0.2343   -0.3026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7952    0.1989   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048    1.4596   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    1.7819   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620    0.9490    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707   -0.2874    0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -0.6356    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364   -2.0106    0.8473 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602   -2.4175   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528   -1.3220   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    2.1914   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222    2.7608   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4632    1.2562    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -1.0193    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  6  1  0
 13  8  1  0
  4 15  1  0
  4 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
M  END
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3D SDF for HMDB0245617 (2-(Thiocyanomethylthio)benzothiazole)


  Mrv0541 08291403462D          

 14 15  0  0  0  0            999 V2000
    6.3931    2.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8056    2.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    2.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931    3.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556    2.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    3.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    3.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486    3.0411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    4.2741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479    4.2741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    4.1972    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
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
 10  5  3  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245617

> <DATABASE_NAME>
hmdb

> <SMILES>
N#CSCSC1=NC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2

> <INCHI_KEY>
TUBQDCKAWGHZPF-UHFFFAOYSA-N

> <FORMULA>
C9H6N2S3

> <MOLECULAR_WEIGHT>
238.352

> <EXACT_MASS>
237.969310272

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
24.316933423196623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(1,3-benzothiazol-2-ylsulfanyl)methyl]sulfanyl}carbonitrile

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.688755229

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.0238526891455715

> <JCHEM_POLAR_SURFACE_AREA>
36.68

> <JCHEM_REFRACTIVITY>
62.58320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1,3-benzothiazol-2-ylsulfanyl)methyl]sulfanylcarbonitrile

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245617 (2-(Thiocyanomethylthio)benzothiazole)

HMDB0245617
     RDKit          3D
2-(Thiocyanomethylthio)benzothiazole
 20 21  0  0  0  0  0  0  0  0999 V2000
    2.5341    1.9797    0.2714 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    1.0668    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528   -0.2786    0.1481 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -1.6255   -0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.3886   -0.0186 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875   -1.4249    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097   -0.2343   -0.3026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7952    0.1989   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048    1.4596   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    1.7819   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620    0.9490    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707   -0.2874    0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -0.6356    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364   -2.0106    0.8473 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602   -2.4175   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528   -1.3220   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    2.1914   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222    2.7608   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4632    1.2562    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -1.0193    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  6  1  0
 13  8  1  0
  4 15  1  0
  4 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
M  END
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PDB for HMDB0245617 (2-(Thiocyanomethylthio)benzothiazole)

HEADER    PROTEIN                                 29-AUG-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-AUG-14         0                                  
HETATM    1  C   UNK     0      11.934   4.023   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.704   5.357   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.394   4.023   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.934   6.690   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.622   7.208   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.289   7.208   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.624   5.357   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.394   6.690   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.956   7.208   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.288   6.438   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       8.117   5.677   0.000  0.00  0.00           N+0
HETATM   12  S   UNK     0       3.955   7.978   0.000  0.00  0.00           S+0
HETATM   13  S   UNK     0       6.623   7.978   0.000  0.00  0.00           S+0
HETATM   14  S   UNK     0       9.363   7.835   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5   10   12                                                       
CONECT    6   12   13                                                       
CONECT    7    3    8   11                                                  
CONECT    8    4    7   14                                                  
CONECT    9   11   13   14                                                  
CONECT   10    5                                                            
CONECT   11    7    9                                                       
CONECT   12    5    6                                                       
CONECT   13    6    9                                                       
CONECT   14    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0245617 (2-(Thiocyanomethylthio)benzothiazole)

COMPND    HMDB0245617
HETATM    1  N1  UNL     1       2.534   1.980   0.271  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.246   1.067   0.219  1.00  0.00           C  
HETATM    3  S1  UNL     1       4.353  -0.279   0.148  1.00  0.00           S  
HETATM    4  C2  UNL     1       3.651  -1.626  -0.815  1.00  0.00           C  
HETATM    5  S2  UNL     1       2.265  -2.389  -0.019  1.00  0.00           S  
HETATM    6  C3  UNL     1       0.788  -1.425   0.084  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.410  -0.234  -0.303  1.00  0.00           N  
HETATM    8  C4  UNL     1      -0.795   0.199  -0.064  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.305   1.460  -0.434  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.598   1.782  -0.115  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.462   0.949   0.557  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.971  -0.287   0.923  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.650  -0.636   0.606  1.00  0.00           C  
HETATM   14  S3  UNL     1      -0.636  -2.011   0.847  1.00  0.00           S  
HETATM   15  H1  UNL     1       4.460  -2.417  -0.901  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.453  -1.322  -1.872  1.00  0.00           H  
HETATM   17  H3  UNL     1      -0.713   2.191  -0.965  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.022   2.761  -0.393  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.463   1.256   0.778  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.544  -1.019   1.448  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4
CONECT    4    5   15   16
CONECT    5    6
CONECT    6    7    7   14
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   17
CONECT   10   11   11   18
CONECT   11   12   19
CONECT   12   13   13   20
CONECT   13   14
END
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SMILES for HMDB0245617 (2-(Thiocyanomethylthio)benzothiazole)

N#CSCSC1=NC2=CC=CC=C2S1
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INCHI for HMDB0245617 (2-(Thiocyanomethylthio)benzothiazole)

InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(thiocyanomethylthio)BenzothiazoleMeSH
Chemical FormulaC9H6N2S3
Average Molecular Weight238.352
Monoisotopic Molecular Weight237.969310272
IUPAC Name{[(1,3-benzothiazol-2-ylsulfanyl)methyl]sulfanyl}carbonitrile
Traditional Name[(1,3-benzothiazol-2-ylsulfanyl)methyl]sulfanylcarbonitrile
CAS Registry NumberNot Available
SMILES
N#CSCSC1=NC2=CC=CC=C2S1
InChI Identifier
InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2
InChI KeyTUBQDCKAWGHZPF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazoles
Sub ClassNot Available
Direct ParentBenzothiazoles
Alternative Parents
Substituents
  • 1,3-benzothiazole
  • Aryl thioether
  • Alkylarylthioether
  • Benzenoid
  • Azole
  • Thioacetal
  • Heteroaromatic compound
  • Thiazole
  • Azacycle
  • Thiocyanate
  • Thioether
  • Sulfenyl compound
  • Organosulfur compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.29ALOGPS
logP3.69ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)1.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area36.68 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity62.58 m³·mol⁻¹ChemAxon
Polarizability24.32 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+138.26130932474
DeepCCS[M-H]-134.4630932474
DeepCCS[M-2H]-171.92130932474
DeepCCS[M+Na]+147.34730932474
AllCCS[M+H]+144.232859911
AllCCS[M+H-H2O]+140.632859911
AllCCS[M+NH4]+147.632859911
AllCCS[M+Na]+148.632859911
AllCCS[M-H]-143.532859911
AllCCS[M+Na-2H]-143.532859911
AllCCS[M+HCOO]-143.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202217.0061 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.81 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2897.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid755.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid298.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid540.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid421.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid726.0 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 Acid947.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)413.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1631.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid674.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1672.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid623.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid581.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate763.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA507.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water146.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(Thiocyanomethylthio)benzothiazoleN#CSCSC1=NC2=CC=CC=C2S13380.6Standard polar33892256
2-(Thiocyanomethylthio)benzothiazoleN#CSCSC1=NC2=CC=CC=C2S12208.8Standard non polar33892256
2-(Thiocyanomethylthio)benzothiazoleN#CSCSC1=NC2=CC=CC=C2S12206.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Thiocyanomethylthio)benzothiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-002r-4960000000-ae7eaba5bf99357c17142021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Thiocyanomethylthio)benzothiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-001i-4900000000-4469fd1a2a94901aae9a2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Thiocyanomethylthio)benzothiazole 10V, Positive-QTOFsplash10-052r-0690000000-1d82dc1e6eadaaf5475a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Thiocyanomethylthio)benzothiazole 20V, Positive-QTOFsplash10-0iki-0590000000-d9276a3475453b3474a42016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Thiocyanomethylthio)benzothiazole 40V, Positive-QTOFsplash10-0a4i-2900000000-bf7d35d66e3453e9cd1c2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Thiocyanomethylthio)benzothiazole 10V, Negative-QTOFsplash10-000i-0190000000-6da92c5a40ce9c2a743c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Thiocyanomethylthio)benzothiazole 20V, Negative-QTOFsplash10-0019-1790000000-1508c30cee92480a7f342016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Thiocyanomethylthio)benzothiazole 40V, Negative-QTOFsplash10-001i-3900000000-960069375148700ae5f82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Thiocyanomethylthio)benzothiazole 10V, Positive-QTOFsplash10-000i-0090000000-863599cbd2522c8cd4b02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Thiocyanomethylthio)benzothiazole 20V, Positive-QTOFsplash10-004i-0920000000-1bb8c609a4b1c0a8a64f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Thiocyanomethylthio)benzothiazole 40V, Positive-QTOFsplash10-06di-3900000000-7994c6d3d9da11ab54b12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Thiocyanomethylthio)benzothiazole 10V, Negative-QTOFsplash10-0udi-3930000000-933f263b82b6edb3cdc42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Thiocyanomethylthio)benzothiazole 20V, Negative-QTOFsplash10-0a4i-9100000000-0f28d70f2009b40bcb112021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Thiocyanomethylthio)benzothiazole 40V, Negative-QTOFsplash10-0a4i-9200000000-0ed2483931815e6fb55f2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID28480
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTCMTB
METLIN IDNot Available
PubChem Compound30692
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]