CID 1028

Prephenic acid

Structural Information

Molecular Formula

C₁₀H₁₀O₆

SMILES

C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O

InChI

InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)

InChIKey

FPWMCUPFBRFMLH-UHFFFAOYSA-N

Compound name

1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 76
References: 1848
Patents: 226.04774 Da
Monoisotopic Mass: -0.5
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]+	227.05502	146.9
[M+Na]+	249.03696	154.8
[M+NH4]+	244.08156	152.6
[M+K]+	265.01090	151.6
[M-H]-	225.04046	144.0
[M+Na-2H]-	247.02241	150.0
[M]+	226.04719	146.7
[M]-	226.04829	146.7

Literature stripe

literature stripe

Patent stripe

patents stripe