CID 2757931

321-31-3

Structural Information

Molecular Formula

C₈H₄ClF₃O

SMILES

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

InChI

InChI=1S/C8H4ClF3O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4H

InChIKey

KYFMLRJTDPGABF-UHFFFAOYSA-N

Compound name

1-(3-chlorophenyl)-2,2,2-trifluoroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 65
Patents: 207.99028 Da
Monoisotopic Mass: 3.6
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]+	208.99756	140.9
[M+Na]+	230.97950	151.2
[M+NH4]+	226.02410	147.2
[M+K]+	246.95344	145.7
[M-H]-	206.98300	138.0
[M+Na-2H]-	228.96495	145.8
[M]+	207.98973	141.6
[M]-	207.99083	141.6

Literature stripe

literature stripe

Patent stripe

patents stripe