CID 46190729

2-[1-(2-bromobenzoyl)benzimidazol-2-yl]benzoic acid

Structural Information

Molecular Formula
C21H13BrN2O3
SMILES
C1=CC=C(C(=C1)C2=NC3=CC=CC=C3N2C(=O)C4=CC=CC=C4Br)C(=O)O
InChI
InChI=1S/C21H13BrN2O3/c22-16-10-4-3-9-15(16)20(25)24-18-12-6-5-11-17(18)23-19(24)13-7-1-2-8-14(13)21(26)27/h1-12H,(H,26,27)
InChIKey
WYJLESBMYQAWQB-UHFFFAOYSA-N
Compound name
2-[1-(2-bromobenzoyl)benzimidazol-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.01096 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.01824 190.7
[M+Na]+ 443.00018 202.2
[M-H]- 419.00368 200.8
[M+NH4]+ 438.04478 203.7
[M+K]+ 458.97412 189.7
[M+H-H2O]+ 403.00822 188.1
[M+HCOO]- 465.00916 208.1
[M+CH3COO]- 479.02481 202.6
[M+Na-2H]- 440.98563 193.7
[M]+ 420.01041 211.0
[M]- 420.01151 211.0
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.