CID 547

3,4-dihydroxyphenylacetic acid

Structural Information

Molecular Formula

C₈H₈O₄

SMILES

C1=CC(=C(C=C1CC(=O)O)O)O

InChI

InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

InChIKey

CFFZDZCDUFSOFZ-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 6122
References: 10823
Patents: 168.04225 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]+	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