CID 100489

6-nitro-2-(2-pyridyl)benzimidazole

Structural Information

Molecular Formula
C12H8N4O2
SMILES
C1=CC=NC(=C1)C2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C12H8N4O2/c17-16(18)8-4-5-9-11(7-8)15-12(14-9)10-3-1-2-6-13-10/h1-7H,(H,14,15)
InChIKey
VRZGTMSSHMHGPC-UHFFFAOYSA-N
Compound name
6-nitro-2-pyridin-2-yl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

3
Patents

240.06473 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.07201 147.9
[M+Na]+ 263.05395 157.1
[M-H]- 239.05745 151.4
[M+NH4]+ 258.09855 162.4
[M+K]+ 279.02789 147.9
[M+H-H2O]+ 223.06199 143.4
[M+HCOO]- 285.06293 170.5
[M+CH3COO]- 299.07858 182.8
[M+Na-2H]- 261.03940 158.4
[M]+ 240.06418 146.2
[M]- 240.06528 146.2
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