CID 6486725

35321-25-6

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂

SMILES

CC(CC(=O)O)N1C=NC2=CC=CC=C21

InChI

InChI=1S/C11H12N2O2/c1-8(6-11(14)15)13-7-12-9-4-2-3-5-10(9)13/h2-5,7-8H,6H2,1H3,(H,14,15)

InChIKey

KHIYKLPZLVFSAZ-UHFFFAOYSA-N

Compound name

3-(benzimidazol-1-yl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 204.08987 Da
Monoisotopic Mass: 1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	205.09715	143.5
[M+Na]+	227.07909	152.5
[M-H]-	203.08259	144.5
[M+NH4]+	222.12369	162.0
[M+K]+	243.05303	149.6
[M+H-H2O]+	187.08713	136.5
[M+HCOO]-	249.08807	164.0
[M+CH3COO]-	263.10372	183.3
[M+Na-2H]-	225.06454	148.6
[M]+	204.08932	145.5
[M]-	204.09042	145.5

Literature stripe

literature stripe

Patent stripe

patents stripe