CID 238429

322-06-5

Structural Information

Molecular Formula

C₁₁H₉F₃O₂

SMILES

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

InChI

InChI=1S/C11H9F3O2/c1-7(10(16)11(12,13)14)9(15)8-5-3-2-4-6-8/h2-7H,1H3

InChIKey

MOOYLYCPAWODGB-UHFFFAOYSA-N

Compound name

4,4,4-trifluoro-2-methyl-1-phenylbutane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 73
Patents: 230.05547 Da
Monoisotopic Mass: 3.2
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]+	231.06275	153.1
[M+Na]+	253.04469	160.9
[M+NH4]+	248.08929	157.7
[M+K]+	269.01863	157.0
[M-H]-	229.04819	149.0
[M+Na-2H]-	251.03014	156.1
[M]+	230.05492	152.6
[M]-	230.05602	152.6

Literature stripe

literature stripe

Patent stripe

patents stripe