CID 49774081

2-[1-(4-nitrobenzoyl)benzimidazol-2-yl]benzoic acid

Structural Information

Molecular Formula
C21H13N3O5
SMILES
C1=CC=C(C(=C1)C2=NC3=CC=CC=C3N2C(=O)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C21H13N3O5/c25-20(13-9-11-14(12-10-13)24(28)29)23-18-8-4-3-7-17(18)22-19(23)15-5-1-2-6-16(15)21(26)27/h1-12H,(H,26,27)
InChIKey
MGGHPICCMOUGBF-UHFFFAOYSA-N
Compound name
2-[1-(4-nitrobenzoyl)benzimidazol-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

387.0855 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.09278 187.2
[M+Na]+ 410.07472 193.7
[M-H]- 386.07822 195.1
[M+NH4]+ 405.11932 196.0
[M+K]+ 426.04866 184.6
[M+H-H2O]+ 370.08276 181.3
[M+HCOO]- 432.08370 207.6
[M+CH3COO]- 446.09935 210.9
[M+Na-2H]- 408.06017 192.0
[M]+ 387.08495 187.3
[M]- 387.08605 187.3
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

No patent data available for this compound.