CID 3061757

Brn 5573139

Structural Information

Molecular Formula
C13H9N3O3
SMILES
C1=CC=C(C=C1)N2C3=C(C=CC(=C3)[N+](=O)[O-])NC2=O
InChI
InChI=1S/C13H9N3O3/c17-13-14-11-7-6-10(16(18)19)8-12(11)15(13)9-4-2-1-3-5-9/h1-8H,(H,14,17)
InChIKey
CLYHNMXDHCAOGG-UHFFFAOYSA-N
Compound name
5-nitro-3-phenyl-1H-benzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

255.06439 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.07167 151.7
[M+Na]+ 278.05361 161.5
[M-H]- 254.05711 156.9
[M+NH4]+ 273.09821 167.2
[M+K]+ 294.02755 152.2
[M+H-H2O]+ 238.06165 148.0
[M+HCOO]- 300.06259 175.6
[M+CH3COO]- 314.07824 185.2
[M+Na-2H]- 276.03906 160.9
[M]+ 255.06384 151.1
[M]- 255.06494 151.1
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

No patent data available for this compound.