CID 854054

38628-51-2

Structural Information

Molecular Formula

C₁₀H₁₀O₄

SMILES

C1=CC(=CC=C1CCC(=O)O)C(=O)O

InChI

InChI=1S/C10H10O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)(H,13,14)

InChIKey

QSPCOYVUYYFWAU-UHFFFAOYSA-N

Compound name

4-(2-carboxyethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 234
Patents: 194.0579 Da
Monoisotopic Mass: 1.0
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]+	195.065176	139.3
[M+Na]+	217.047118	146.2
[M-H]-	193.050624	140.4
[M+NH4]+	212.091723	157.2
[M+K]+	233.021058	144.2
[M+H-H2O]+	177.055160	133.9
[M+HCOO]-	239.056101	159.9
[M+CH3COO]-	253.071751	178.5
[M+Na-2H]-	215.032566	142.9
[M]+	194.05735142	139.3
[M]-	194.05844858	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe