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

4
Annotation Hits: 48
References: 5416
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]+	195.065176	140.2
[M+Na]+	217.047118	145.9
[M-H]-	193.050624	140.9
[M+NH4]+	212.091723	157.6
[M+K]+	233.021058	144.3
[M+H-H2O]+	177.055160	134.5
[M+HCOO]-	239.056101	159.7
[M+CH3COO]-	253.071751	178.2
[M+Na-2H]-	215.032566	143.1
[M]+	194.05735142	139.1
[M]-	194.05844858	139.1

Literature stripe

literature stripe

Patent stripe

patents stripe