CID 91655065

(4-chloro-3-fluorophenyl)glyoxylic acid

Structural Information

Molecular Formula

C₈H₄ClFO₃

SMILES

C1=CC(=C(C=C1C(=O)C(=O)O)F)Cl

InChI

InChI=1S/C8H4ClFO3/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3H,(H,12,13)

InChIKey

PJCUCLHYVJFRSY-UHFFFAOYSA-N

Compound name

2-(4-chloro-3-fluorophenyl)-2-oxoacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 201.9833 Da
Monoisotopic Mass: 2.1
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]+	202.99058	135.3
[M+Na]+	224.97252	147.4
[M+NH4]+	220.01712	142.3
[M+K]+	240.94646	142.6
[M-H]-	200.97602	134.3
[M+Na-2H]-	222.95797	140.4
[M]+	201.98275	136.8
[M]-	201.98385	136.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe