CID 14647442

3'-bromo-2,2,2-trifluoroacetophenone

Structural Information

Molecular Formula

C₈H₄BrF₃O

SMILES

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

InChI

InChI=1S/C8H4BrF3O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4H

InChIKey

JOKNUXPHMQZTQB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 116
Patents: 251.93976 Da
Monoisotopic Mass: 2.8
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]+	252.94704	152.5
[M+Na]+	274.92898	153.9
[M+NH4]+	269.97358	155.3
[M+K]+	290.90292	153.9
[M-H]-	250.93248	148.8
[M+Na-2H]-	272.91443	153.9
[M]+	251.93921	150.4
[M]-	251.94031	150.4

Literature stripe

literature stripe

Patent stripe

patents stripe