CID 66743394

1033805-23-0

Structural Information

Molecular Formula

C₈H₃BrClF₃O

SMILES

C1=CC(=C(C=C1Cl)Br)C(=O)C(F)(F)F

InChI

InChI=1S/C8H3BrClF3O/c9-6-3-4(10)1-2-5(6)7(14)8(11,12)13/h1-3H

InChIKey

FAKFWQATIYZKFW-UHFFFAOYSA-N

Compound name

1-(2-bromo-4-chlorophenyl)-2,2,2-trifluoroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 81
Patents: 285.9008 Da
Monoisotopic Mass: 4.0
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]+	286.90808	147.3
[M+Na]+	308.89002	161.7
[M-H]-	284.89352	150.6
[M+NH4]+	303.93462	168.0
[M+K]+	324.86396	148.3
[M+H-H2O]+	268.89806	146.7
[M+HCOO]-	330.89900	160.3
[M+CH3COO]-	344.91465	194.1
[M+Na-2H]-	306.87547	152.8
[M]+	285.90025	164.2
[M]-	285.90135	164.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe