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-nitropyridin-2-yl)methylsulfanyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

300.06808 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.07536 163.7
[M+Na]+ 323.05730 173.3
[M-H]- 299.06080 167.5
[M+NH4]+ 318.10190 176.9
[M+K]+ 339.03124 162.8
[M+H-H2O]+ 283.06534 159.8
[M+HCOO]- 345.06628 180.7
[M+CH3COO]- 359.08193 193.5
[M+Na-2H]- 321.04275 169.9
[M]+ 300.06753 165.0
[M]- 300.06863 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