CID 10822391

15965-66-9

Structural Information

Molecular Formula

C₈H₆ClN₃O₂

SMILES

CN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1Cl

InChI

InChI=1S/C8H6ClN3O2/c1-11-7-3-2-5(12(13)14)4-6(7)10-8(11)9/h2-4H,1H3

InChIKey

QNYFEUMEQHKASR-UHFFFAOYSA-N

Compound name

2-chloro-1-methyl-5-nitrobenzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 211.01485 Da
Monoisotopic Mass: 2.6
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]+	212.022126	139.7
[M+Na]+	234.004068	151.4
[M-H]-	210.007574	142.6
[M+NH4]+	229.048673	159.1
[M+K]+	249.978008	143.5
[M+H-H2O]+	194.012110	138.1
[M+HCOO]-	256.013051	160.3
[M+CH3COO]-	270.028701	179.5
[M+Na-2H]-	231.989516	148.6
[M]+	211.01430142	142.8
[M]-	211.01539858	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe