CID 50895868

1266373-52-7

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂

SMILES

CN1C=NC2=C1C=CC(=C2)CCC(=O)O

InChI

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

InChIKey

QPFXWOMYCDTNQC-UHFFFAOYSA-N

Compound name

3-(1-methylbenzimidazol-5-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
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	153.4
[M-H]-	203.082594	144.4
[M+NH4]+	222.123693	162.0
[M+K]+	243.053028	149.9
[M+H-H2O]+	187.087130	136.2
[M+HCOO]-	249.088071	164.6
[M+CH3COO]-	263.103721	183.6
[M+Na-2H]-	225.064536	148.7
[M]+	204.08932142	146.2
[M]-	204.09041858	146.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.