CID 16729362

Caffeoylglycolic acid

Structural Information

Molecular Formula

C₁₁H₁₀O₆

SMILES

C1=CC(=C(C=C1/C=C/C(=O)OCC(=O)O)O)O

InChI

InChI=1S/C11H10O6/c12-8-3-1-7(5-9(8)13)2-4-11(16)17-6-10(14)15/h1-5,12-13H,6H2,(H,14,15)/b4-2+

InChIKey

HGZGMSVCFBWKLH-DUXPYHPUSA-N

Compound name

2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 238.04774 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]+	239.055016	148.2
[M+Na]+	261.036958	155.3
[M-H]-	237.040464	148.1
[M+NH4]+	256.081563	163.7
[M+K]+	277.010898	152.9
[M+H-H2O]+	221.045000	142.5
[M+HCOO]-	283.045941	167.4
[M+CH3COO]-	297.061591	182.7
[M+Na-2H]-	259.022406	150.2
[M]+	238.04719142	149.1
[M]-	238.04828858	149.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.