CID 95459

Phenylsuccinic acid

Structural Information

Molecular Formula

C₁₀H₁₀O₄

SMILES

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

InChI

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

InChIKey

LVFFZQQWIZURIO-UHFFFAOYSA-N

Compound name

2-phenylbutanedioic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 48
References: 5178
Patents: 194.0579 Da
Monoisotopic Mass: 0.9
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]+	195.06518	140.9
[M+Na]+	217.04712	150.7
[M+NH4]+	212.09172	147.0
[M+K]+	233.02106	147.4
[M-H]-	193.05062	140.0
[M+Na-2H]-	215.03257	145.0
[M]+	194.05735	141.6
[M]-	194.05845	141.6

Literature stripe

literature stripe

Patent stripe

patents stripe