CID 77823

3-phenylglutaric acid

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

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

InChI

InChI=1S/C11H12O4/c12-10(13)6-9(7-11(14)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)

InChIKey

RZOKZOYSUCSPDF-UHFFFAOYSA-N

Compound name

3-phenylpentanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 727
Patents: 208.07356 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]+	209.08084	145.3
[M+Na]+	231.06278	154.9
[M+NH4]+	226.10738	151.2
[M+K]+	247.03672	151.4
[M-H]-	207.06628	144.4
[M+Na-2H]-	229.04823	149.1
[M]+	208.07301	146.0
[M]-	208.07411	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe