CID 151725

3,4-dihydroxymandelaldehyde

Structural Information

Molecular Formula

C₈H₈O₄

SMILES

C1=CC(=C(C=C1C(C=O)O)O)O

InChI

InChI=1S/C8H8O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-4,8,10-12H

InChIKey

YUGMCLJIWGEKCK-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-2-hydroxyacetaldehyde

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 14
References: 214
Patents: 168.04225 Da
Monoisotopic Mass: -0.6
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]+	169.04953	132.5
[M+Na]+	191.03147	143.6
[M+NH4]+	186.07607	139.1
[M+K]+	207.00541	139.9
[M-H]-	167.03497	131.9
[M+Na-2H]-	189.01692	136.9
[M]+	168.04170	133.6
[M]-	168.04280	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe