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

6489
Patents

225.96931 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.976586 140.9
[M+Na]+ 248.958528 154.0
[M-H]- 224.962034 145.7
[M+NH4]+ 244.003133 159.7
[M+K]+ 264.932468 146.9
[M+H-H2O]+ 208.966570 135.5
[M+HCOO]- 270.967511 149.5
[M+CH3COO]- 284.983161 153.9
[M+Na-2H]- 246.943976 140.7
[M]+ 225.96876142 142.7
[M]- 225.96985858 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

literature stripe

Patent stripe

patents stripe