CID 22312040

(3,5-difluorophenyl)glyoxylic acid

Structural Information

Molecular Formula

C₈H₄F₂O₃

SMILES

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

InChI

InChI=1S/C8H4F2O3/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3H,(H,12,13)

InChIKey

IMSPPXWJEBHAEM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 80
Patents: 186.01285 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]+	187.02013	137.5
[M+Na]+	209.00207	147.6
[M+NH4]+	204.04667	143.2
[M+K]+	224.97601	143.5
[M-H]-	185.00557	134.9
[M+Na-2H]-	206.98752	141.3
[M]+	186.01230	137.8
[M]-	186.01340	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe