CID 1738

Homovanillic acid

Structural Information

Molecular Formula

C₉H₁₀O₄

SMILES

COC1=C(C=CC(=C1)CC(=O)O)O

InChI

InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)

InChIKey

QRMZSPFSDQBLIX-UHFFFAOYSA-N

Compound name

2-(4-hydroxy-3-methoxyphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 6712
References: 14735
Patents: 182.0579 Da
Monoisotopic Mass: 0.4
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]+	183.06518	136.4
[M+Na]+	205.04712	147.9
[M+NH4]+	200.09172	143.2
[M+K]+	221.02106	143.6
[M-H]-	181.05062	136.4
[M+Na-2H]-	203.03257	141.2
[M]+	182.05735	137.8
[M]-	182.05845	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe