CID 83107379

1552586-85-2

Structural Information

Molecular Formula

C₈H₄ClF₃O₂

SMILES

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

InChI

InChI=1S/C8H4ClF3O2/c9-5-3-1-2-4(6(5)10)8(11,12)7(13)14/h1-3H,(H,13,14)

InChIKey

QKYNSYWIMLRVIO-UHFFFAOYSA-N

Compound name

2-(3-chloro-2-fluorophenyl)-2,2-difluoroacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 223.9852 Da
Monoisotopic Mass: 2.9
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]+	224.99248	135.9
[M+Na]+	246.97442	146.6
[M-H]-	222.97792	135.1
[M+NH4]+	242.01902	154.6
[M+K]+	262.94836	142.0
[M+H-H2O]+	206.98246	129.7
[M+HCOO]-	268.98340	149.8
[M+CH3COO]-	282.99905	184.4
[M+Na-2H]-	244.95987	140.3
[M]+	223.98465	134.0
[M]-	223.98575	134.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe