CID 3046605

62467-97-4

Structural Information

Molecular Formula
C16H13ClN2O2
SMILES
C1=CC(=CC=C1CC2=NC3=C(N2)C=C(C=C3)CC(=O)O)Cl
InChI
InChI=1S/C16H13ClN2O2/c17-12-4-1-10(2-5-12)8-15-18-13-6-3-11(9-16(20)21)7-14(13)19-15/h1-7H,8-9H2,(H,18,19)(H,20,21)
InChIKey
XDBMGIQWLUKPJC-UHFFFAOYSA-N
Compound name
2-[2-[(4-chlorophenyl)methyl]-3H-benzimidazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.06656 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.073836 166.3
[M+Na]+ 323.055778 176.8
[M-H]- 299.059284 169.4
[M+NH4]+ 318.100383 181.2
[M+K]+ 339.029718 169.2
[M+H-H2O]+ 283.063820 158.7
[M+HCOO]- 345.064761 181.3
[M+CH3COO]- 359.080411 177.5
[M+Na-2H]- 321.041226 169.9
[M]+ 300.06601142 169.3
[M]- 300.06710858 169.3
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.