CID 24726855

161809-64-9

Structural Information

Molecular Formula

C₉H₆BrF₃O

SMILES

C1=CC(=CC=C1CC(=O)C(F)(F)F)Br

InChI

InChI=1S/C9H6BrF3O/c10-7-3-1-6(2-4-7)5-8(14)9(11,12)13/h1-4H,5H2

InChIKey

NCMUNOOVWJTDOO-UHFFFAOYSA-N

Compound name

3-(4-bromophenyl)-1,1,1-trifluoropropan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 265.9554 Da
Monoisotopic Mass: 3.4
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]+	266.96268	149.4
[M+Na]+	288.94462	161.4
[M-H]-	264.94812	152.1
[M+NH4]+	283.98922	169.6
[M+K]+	304.91856	149.8
[M+H-H2O]+	248.95266	147.5
[M+HCOO]-	310.95360	166.2
[M+CH3COO]-	324.96925	192.3
[M+Na-2H]-	286.93007	155.0
[M]+	265.95485	164.2
[M]-	265.95595	164.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe