CID 588648

3,5-difluoromandelic acid

Structural Information

Molecular Formula

C₈H₆F₂O₃

SMILES

C1=C(C=C(C=C1F)F)C(C(=O)O)O

InChI

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

InChIKey

PHMLPPFFMSRWBK-UHFFFAOYSA-N

Compound name

2-(3,5-difluorophenyl)-2-hydroxyacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 300
Patents: 188.0285 Da
Monoisotopic Mass: 1.0
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	132.9
[M+Na]+	211.01772	141.5
[M-H]-	187.02122	131.9
[M+NH4]+	206.06232	151.3
[M+K]+	226.99166	139.2
[M+H-H2O]+	171.02576	126.3
[M+HCOO]-	233.02670	151.6
[M+CH3COO]-	247.04235	177.9
[M+Na-2H]-	209.00317	135.7
[M]+	188.02795	129.5
[M]-	188.02905	129.5

Literature stripe

literature stripe

Patent stripe

patents stripe