CID 606305

66108-85-8

Structural Information

Molecular Formula

C₈H₇N₃O₃

SMILES

CN1C2=C(C=C(C=C2)[N+](=O)[O-])NC1=O

InChI

InChI=1S/C8H7N3O3/c1-10-7-3-2-5(11(13)14)4-6(7)9-8(10)12/h2-4H,1H3,(H,9,12)

InChIKey

PXNJJNDWAPIHSS-UHFFFAOYSA-N

Compound name

3-methyl-6-nitro-1H-benzimidazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 107
Patents: 193.04874 Da
Monoisotopic Mass: 0.6
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]+	194.05602	134.6
[M+Na]+	216.03796	148.8
[M+NH4]+	211.08256	141.9
[M+K]+	232.01190	147.9
[M-H]-	192.04146	136.1
[M+Na-2H]-	214.02341	140.1
[M]+	193.04819	136.8
[M]-	193.04929	136.8

Literature stripe

literature stripe

Patent stripe

patents stripe