CID 220005

4-carboxyphenylacetic acid

Structural Information

Molecular Formula

C₉H₈O₄

SMILES

C1=CC(=CC=C1CC(=O)O)C(=O)O

InChI

InChI=1S/C9H8O4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)

InChIKey

DMEDOWYXHVUPMO-UHFFFAOYSA-N

Compound name

4-(carboxymethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1301
Patents: 180.04225 Da
Monoisotopic Mass: 1.1
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]+	181.04953	136.1
[M+Na]+	203.03147	146.8
[M+NH4]+	198.07607	142.5
[M+K]+	219.00541	143.1
[M-H]-	179.03497	135.5
[M+Na-2H]-	201.01692	140.6
[M]+	180.04170	137.1
[M]-	180.04280	137.1

Literature stripe

literature stripe

Patent stripe

patents stripe