CID 85782

3,4-dihydroxymandelic acid

Structural Information

Molecular Formula

C₈H₈O₅

SMILES

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

InChI

InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)

InChIKey

RGHMISIYKIHAJW-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 79
References: 2361
Patents: 184.03717 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]+	185.044446	135.0
[M+Na]+	207.026388	142.3
[M-H]-	183.029894	133.8
[M+NH4]+	202.070993	152.0
[M+K]+	223.000328	140.3
[M+H-H2O]+	167.034430	130.1
[M+HCOO]-	229.035371	153.0
[M+CH3COO]-	243.051021	172.1
[M+Na-2H]-	205.011836	137.8
[M]+	184.03662142	133.0
[M]-	184.03771858	133.0

Literature stripe

literature stripe

Patent stripe

patents stripe