CID 12208971

206431-05-2

Structural Information

Molecular Formula
C8H7N3O3
SMILES
CN1C2=C(C=CC(=C2)[N+](=O)[O-])NC1=O
InChI
InChI=1S/C8H7N3O3/c1-10-7-4-5(11(13)14)2-3-6(7)9-8(10)12/h2-4H,1H3,(H,9,12)
InChIKey
NVQIIXPCSAEKKP-UHFFFAOYSA-N
Compound name
3-methyl-5-nitro-1H-benzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

193.04874 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.056016 134.4
[M+Na]+ 216.037958 145.5
[M-H]- 192.041464 136.6
[M+NH4]+ 211.082563 153.1
[M+K]+ 232.011898 138.1
[M+H-H2O]+ 176.046000 132.6
[M+HCOO]- 238.046941 158.8
[M+CH3COO]- 252.062591 174.0
[M+Na-2H]- 214.023406 143.9
[M]+ 193.04819142 134.6
[M]- 193.04928858 134.6
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