CID 3046602

62467-89-4

Structural Information

Molecular Formula

C₁₀H₁₀N₂O₂

SMILES

CC(C1=CC2=C(C=C1)N=CN2)C(=O)O

InChI

InChI=1S/C10H10N2O2/c1-6(10(13)14)7-2-3-8-9(4-7)12-5-11-8/h2-6H,1H3,(H,11,12)(H,13,14)

InChIKey

NQNLBJJOKNPSGI-UHFFFAOYSA-N

Compound name

2-(3H-benzimidazol-5-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 190.07423 Da
Monoisotopic Mass: 1.5
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]+	191.08151	139.3
[M+Na]+	213.06345	148.4
[M-H]-	189.06695	139.2
[M+NH4]+	208.10805	157.7
[M+K]+	229.03739	144.8
[M+H-H2O]+	173.07149	132.8
[M+HCOO]-	235.07243	158.7
[M+CH3COO]-	249.08808	177.8
[M+Na-2H]-	211.04890	144.5
[M]+	190.07368	139.2
[M]-	190.07478	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe