CID 79021645

1000180-69-7

Structural Information

Molecular Formula

C₈H₄ClF₃O

SMILES

C1=C(C=C(C(=C1F)F)F)C(=O)CCl

InChI

InChI=1S/C8H4ClF3O/c9-3-7(13)4-1-5(10)8(12)6(11)2-4/h1-2H,3H2

InChIKey

CQQPCUYEDSDSIS-UHFFFAOYSA-N

Compound name

2-chloro-1-(3,4,5-trifluorophenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 207.99028 Da
Monoisotopic Mass: 2.5
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	131.8
[M+Na]+	230.97950	143.4
[M-H]-	206.98300	132.3
[M+NH4]+	226.02410	152.1
[M+K]+	246.95344	138.9
[M+H-H2O]+	190.98754	125.2
[M+HCOO]-	252.98848	148.5
[M+CH3COO]-	267.00413	185.8
[M+Na-2H]-	228.96495	135.3
[M]+	207.98973	131.2
[M]-	207.99083	131.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe