CID 66957864

617706-18-0

Structural Information

Molecular Formula

C₈H₃BrF₄O

SMILES

C1=CC(=C(C=C1Br)F)C(=O)C(F)(F)F

InChI

InChI=1S/C8H3BrF4O/c9-4-1-2-5(6(10)3-4)7(14)8(11,12)13/h1-3H

InChIKey

XMFAZNDFEXEANH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 78
Patents: 269.93033 Da
Monoisotopic Mass: 3.5
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]+	270.93761	147.8
[M+Na]+	292.91955	161.1
[M-H]-	268.92305	149.8
[M+NH4]+	287.96415	168.0
[M+K]+	308.89349	149.4
[M+H-H2O]+	252.92759	145.4
[M+HCOO]-	314.92853	163.9
[M+CH3COO]-	328.94418	193.2
[M+Na-2H]-	290.90500	152.7
[M]+	269.92978	161.4
[M]-	269.93088	161.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe