CID 1133672

436091-31-5

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂

SMILES

C1=CC=C2C(=C1)N=CN2CCCC(=O)O

InChI

InChI=1S/C11H12N2O2/c14-11(15)6-3-7-13-8-12-9-4-1-2-5-10(9)13/h1-2,4-5,8H,3,6-7H2,(H,14,15)

InChIKey

UZPPPCKAOWOOBS-UHFFFAOYSA-N

Compound name

4-(benzimidazol-1-yl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 204.08987 Da
Monoisotopic Mass: 1.2
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]+	205.097146	143.1
[M+Na]+	227.079088	152.5
[M-H]-	203.082594	144.1
[M+NH4]+	222.123693	161.8
[M+K]+	243.053028	149.1
[M+H-H2O]+	187.087130	136.0
[M+HCOO]-	249.088071	164.7
[M+CH3COO]-	263.103721	182.4
[M+Na-2H]-	225.064536	149.5
[M]+	204.08932142	145.8
[M]-	204.09041858	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe