CID 23539

2-(methylthio)benzimidazole

Structural Information

Molecular Formula
C8H8N2S
SMILES
CSC1=NC2=CC=CC=C2N1
InChI
InChI=1S/C8H8N2S/c1-11-8-9-6-4-2-3-5-7(6)10-8/h2-5H,1H3,(H,9,10)
InChIKey
OCKJFOHZLXIAAT-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

888
Patents

164.04082 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.04810 129.6
[M+Na]+ 187.03004 141.4
[M-H]- 163.03354 131.4
[M+NH4]+ 182.07464 151.2
[M+K]+ 203.00398 137.2
[M+H-H2O]+ 147.03808 123.9
[M+HCOO]- 209.03902 147.7
[M+CH3COO]- 223.05467 143.9
[M+Na-2H]- 185.01549 135.4
[M]+ 164.04027 132.3
[M]- 164.04137 132.3
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