CID 321979

2-bromo-4'-(trifluoromethyl)acetophenone

Structural Information

Molecular Formula

C₉H₆BrF₃O

SMILES

C1=CC(=CC=C1C(=O)CBr)C(F)(F)F

InChI

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

InChIKey

HEMROKPXTCOASZ-UHFFFAOYSA-N

Compound name

2-bromo-1-[4-(trifluoromethyl)phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 1011
Patents: 265.9554 Da
Monoisotopic Mass: 3.3
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]+	266.962676	149.4
[M+Na]+	288.944618	161.4
[M-H]-	264.948124	152.1
[M+NH4]+	283.989223	169.6
[M+K]+	304.918558	149.8
[M+H-H2O]+	248.952660	147.5
[M+HCOO]-	310.953601	166.2
[M+CH3COO]-	324.969251	192.3
[M+Na-2H]-	286.930066	155.0
[M]+	265.95485142	164.2
[M]-	265.95594858	164.2

Literature stripe

literature stripe

Patent stripe

patents stripe