CID 134537870

2,6-difluoro-3-(hydroxymethyl)benzoic acid

Structural Information

Molecular Formula

C₈H₆F₂O₃

SMILES

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

InChI

InChI=1S/C8H6F2O3/c9-5-2-1-4(3-11)7(10)6(5)8(12)13/h1-2,11H,3H2,(H,12,13)

InChIKey

WRJHCFDSLVFPDL-UHFFFAOYSA-N

Compound name

2,6-difluoro-3-(hydroxymethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 188.0285 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]+	189.03578	138.4
[M+Na]+	211.01772	148.5
[M+NH4]+	206.06232	144.0
[M+K]+	226.99166	144.2
[M-H]-	187.02122	135.7
[M+Na-2H]-	209.00317	141.8
[M]+	188.02795	138.6
[M]-	188.02905	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe