CID 129851001

Chebi:167385

Structural Information

Molecular Formula

C₉H₁₀O₅

SMILES

CC1=C(C(=C(C=C1O)O)C(=O)O)CO

InChI

InChI=1S/C9H10O5/c1-4-5(3-10)8(9(13)14)7(12)2-6(4)11/h2,10-12H,3H2,1H3,(H,13,14)

InChIKey

FNQLRCIVBGMHTI-UHFFFAOYSA-N

Compound name

4,6-dihydroxy-2-(hydroxymethyl)-3-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 198.05283 Da
Monoisotopic Mass: 0.8
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]+	199.06011	140.0
[M+Na]+	221.04205	150.6
[M+NH4]+	216.08665	145.5
[M+K]+	237.01599	148.0
[M-H]-	197.04555	138.5
[M+Na-2H]-	219.02750	142.6
[M]+	198.05228	140.7
[M]-	198.05338	140.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.