CID 7195

5-nitrobenzimidazole

Structural Information

Molecular Formula

C₇H₅N₃O₂

SMILES

C1=CC2=C(C=C1[N+](=O)[O-])NC=N2

InChI

InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)

InChIKey

XPAZGLFMMUODDK-UHFFFAOYSA-N

Compound name

6-nitro-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 17
References: 5155
Patents: 163.03818 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	164.04546	126.9
[M+Na]+	186.02740	136.5
[M-H]-	162.03090	128.5
[M+NH4]+	181.07200	146.3
[M+K]+	202.00134	129.5
[M+H-H2O]+	146.03544	124.8
[M+HCOO]-	208.03638	151.3
[M+CH3COO]-	222.05203	167.6
[M+Na-2H]-	184.01285	138.2
[M]+	163.03763	125.3
[M]-	163.03873	125.3

Literature stripe

literature stripe

Patent stripe

patents stripe