CID 86599490

775336-58-8

Structural Information

Molecular Formula

C₉H₈O₄

SMILES

CC1=CC(=CC(=C1O)C=O)C(=O)O

InChI

InChI=1S/C9H8O4/c1-5-2-6(9(12)13)3-7(4-10)8(5)11/h2-4,11H,1H3,(H,12,13)

InChIKey

ZCLRACWELYCDDI-UHFFFAOYSA-N

Compound name

3-formyl-4-hydroxy-5-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 180.04225 Da
Monoisotopic Mass: 1.5
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]+	181.04953	135.3
[M+Na]+	203.03147	147.2
[M+NH4]+	198.07607	141.9
[M+K]+	219.00541	143.1
[M-H]-	179.03497	135.1
[M+Na-2H]-	201.01692	139.8
[M]+	180.04170	136.7
[M]-	180.04280	136.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe