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

2
Patents

255.06439 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.071666 151.7
[M+Na]+ 278.053608 161.5
[M-H]- 254.057114 156.9
[M+NH4]+ 273.098213 167.2
[M+K]+ 294.027548 152.2
[M+H-H2O]+ 238.061650 148.0
[M+HCOO]- 300.062591 175.6
[M+CH3COO]- 314.078241 185.2
[M+Na-2H]- 276.039056 160.9
[M]+ 255.06384142 151.1
[M]- 255.06493858 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.