CID 656883

4-hydroxymethylsalicylic acid

Structural Information

Molecular Formula

C₈H₈O₄

SMILES

C1=CC(=C(C=C1CO)O)C(=O)O

InChI

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

InChIKey

DSQWHAJLUOQMFI-UHFFFAOYSA-N

Compound name

2-hydroxy-4-(hydroxymethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 73
Patents: 168.04225 Da
Monoisotopic Mass: 1.7
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