CID 2825695

3-[1-(2-carboxyethyl)-1h-benzo[d]imidazol-2-yl]propanoic acid

Structural Information

Molecular Formula
C13H14N2O4
SMILES
C1=CC=C2C(=C1)N=C(N2CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C13H14N2O4/c16-12(17)6-5-11-14-9-3-1-2-4-10(9)15(11)8-7-13(18)19/h1-4H,5-8H2,(H,16,17)(H,18,19)
InChIKey
HIYOVKINRUARBW-UHFFFAOYSA-N
Compound name
3-[1-(2-carboxyethyl)benzimidazol-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

262.09537 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.102646 157.4
[M+Na]+ 285.084588 165.9
[M-H]- 261.088094 157.1
[M+NH4]+ 280.129193 172.8
[M+K]+ 301.058528 162.4
[M+H-H2O]+ 245.092630 150.3
[M+HCOO]- 307.093571 176.2
[M+CH3COO]- 321.109221 191.5
[M+Na-2H]- 283.070036 160.5
[M]+ 262.09482142 160.8
[M]- 262.09591858 160.8
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

patents stripe