CID 47318

Oltipraz

Structural Information

Molecular Formula
C8H6N2S3
SMILES
CC1=C(SSC1=S)C2=NC=CN=C2
InChI
InChI=1S/C8H6N2S3/c1-5-7(12-13-8(5)11)6-4-9-2-3-10-6/h2-4H,1H3
InChIKey
CKNAQFVBEHDJQV-UHFFFAOYSA-N
Compound name
4-methyl-5-pyrazin-2-yldithiole-3-thione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

463
References

6411
Patents

225.96931 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.97659 140.9
[M+Na]+ 248.95853 154.0
[M-H]- 224.96203 145.7
[M+NH4]+ 244.00313 159.7
[M+K]+ 264.93247 146.9
[M+H-H2O]+ 208.96657 135.5
[M+HCOO]- 270.96751 149.5
[M+CH3COO]- 284.98316 153.9
[M+Na-2H]- 246.94398 140.7
[M]+ 225.96876 142.7
[M]- 225.96986 142.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.