CID 3071022

Benzimidazole, 2-(((5-methyl-4h-1,2,4-triazol-3-yl)thio)methyl)-, hydrochloride

Structural Information

Molecular Formula
C11H11N5S
SMILES
CC1=NC(=NN1)SCC2=NC3=CC=CC=C3N2
InChI
InChI=1S/C11H11N5S/c1-7-12-11(16-15-7)17-6-10-13-8-4-2-3-5-9(8)14-10/h2-5H,6H2,1H3,(H,13,14)(H,12,15,16)
InChIKey
VVGZOUNSQYXDBG-UHFFFAOYSA-N
Compound name
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

245.07352 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.08080 151.8
[M+Na]+ 268.06274 164.6
[M-H]- 244.06624 152.4
[M+NH4]+ 263.10734 167.2
[M+K]+ 284.03668 158.2
[M+H-H2O]+ 228.07078 144.3
[M+HCOO]- 290.07172 166.1
[M+CH3COO]- 304.08737 163.6
[M+Na-2H]- 266.04819 153.9
[M]+ 245.07297 154.4
[M]- 245.07407 154.4
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

patents stripe