CID 11472103

2-[(3-methyl-4-nitropyridin-2-yl)methylsulfanyl]-1h-benzimidazole

Structural Information

Molecular Formula
C14H12N4O2S
SMILES
CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2)[N+](=O)[O-]
InChI
InChI=1S/C14H12N4O2S/c1-9-12(15-7-6-13(9)18(19)20)8-21-14-16-10-4-2-3-5-11(10)17-14/h2-7H,8H2,1H3,(H,16,17)
InChIKey
HLHGTWPLDSUGJJ-UHFFFAOYSA-N
Compound name
2-[(3-methyl-4-nitro-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

24
Patents

300.06808 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.075356 163.7
[M+Na]+ 323.057298 173.3
[M-H]- 299.060804 167.5
[M+NH4]+ 318.101903 176.9
[M+K]+ 339.031238 162.8
[M+H-H2O]+ 283.065340 159.8
[M+HCOO]- 345.066281 180.7
[M+CH3COO]- 359.081931 193.5
[M+Na-2H]- 321.042746 169.9
[M]+ 300.06753142 165.0
[M]- 300.06862858 165.0
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