CID 3046603

1h-benzimidazole-5-acetic acid, 2-(4-chlorobenzoyl)-

Structural Information

Molecular Formula
C16H11ClN2O3
SMILES
C1=CC(=CC=C1C(=O)C2=NC3=C(N2)C=C(C=C3)CC(=O)O)Cl
InChI
InChI=1S/C16H11ClN2O3/c17-11-4-2-10(3-5-11)15(22)16-18-12-6-1-9(8-14(20)21)7-13(12)19-16/h1-7H,8H2,(H,18,19)(H,20,21)
InChIKey
JFFLTRZNRVRSQG-UHFFFAOYSA-N
Compound name
2-[2-(4-chlorobenzoyl)-3H-benzimidazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.0458 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.05308 167.8
[M+Na]+ 337.03502 178.1
[M-H]- 313.03852 171.1
[M+NH4]+ 332.07962 181.9
[M+K]+ 353.00896 171.1
[M+H-H2O]+ 297.04306 160.4
[M+HCOO]- 359.04400 182.2
[M+CH3COO]- 373.05965 178.9
[M+Na-2H]- 335.02047 170.5
[M]+ 314.04525 171.0
[M]- 314.04635 171.0
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.