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

80
Patents

193.04874 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.05602 134.4
[M+Na]+ 216.03796 145.5
[M-H]- 192.04146 136.6
[M+NH4]+ 211.08256 153.1
[M+K]+ 232.01190 138.1
[M+H-H2O]+ 176.04600 132.6
[M+HCOO]- 238.04694 158.8
[M+CH3COO]- 252.06259 174.0
[M+Na-2H]- 214.02341 143.9
[M]+ 193.04819 134.6
[M]- 193.04929 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

No literature data available for this compound.

Patent stripe

patents stripe