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: 70
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	133.4
[M+Na]+	230.97950	143.7
[M-H]-	206.98300	133.6
[M+NH4]+	226.02410	153.3
[M+K]+	246.95344	139.5
[M+H-H2O]+	190.98754	126.7
[M+HCOO]-	252.98848	148.5
[M+CH3COO]-	267.00413	183.2
[M+Na-2H]-	228.96495	138.8
[M]+	207.98973	131.4
[M]-	207.99083	131.4

Literature stripe

literature stripe

Patent stripe

patents stripe