CID 53484251

1-(2-chlorophenyl)-2,2-difluoroethan-1-one

Structural Information

Molecular Formula

C₈H₅ClF₂O

SMILES

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

InChI

InChI=1S/C8H5ClF2O/c9-6-4-2-1-3-5(6)7(12)8(10)11/h1-4,8H

InChIKey

LKUYWXJFPNOAFZ-UHFFFAOYSA-N

Compound name

1-(2-chlorophenyl)-2,2-difluoroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 189.9997 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]+	191.006976	130.7
[M+Na]+	212.988918	140.2
[M-H]-	188.992424	132.0
[M+NH4]+	208.033523	151.2
[M+K]+	228.962858	136.4
[M+H-H2O]+	172.996960	124.6
[M+HCOO]-	234.997901	147.5
[M+CH3COO]-	249.013551	181.6
[M+Na-2H]-	210.974366	134.9
[M]+	189.99915142	129.9
[M]-	190.00024858	129.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe