CID 53402854

1351479-07-6

Structural Information

Molecular Formula

C₉H₆BrF₃O

SMILES

CC1=C(C=CC(=C1)Br)C(=O)C(F)(F)F

InChI

InChI=1S/C9H6BrF3O/c1-5-4-6(10)2-3-7(5)8(14)9(11,12)13/h2-4H,1H3

InChIKey

DANIINALEOHAHB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 265.9554 Da
Monoisotopic Mass: 3.8
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]+	266.96268	156.9
[M+Na]+	288.94462	158.4
[M+NH4]+	283.98922	159.5
[M+K]+	304.91856	158.3
[M-H]-	264.94812	153.1
[M+Na-2H]-	286.93007	157.8
[M]+	265.95485	154.8
[M]-	265.95595	154.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe