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: 70
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	144.7
[M+Na]+	253.04469	151.7
[M-H]-	229.04819	144.3
[M+NH4]+	248.08929	162.2
[M+K]+	269.01863	149.7
[M+H-H2O]+	213.05273	136.6
[M+HCOO]-	275.05367	161.8
[M+CH3COO]-	289.06932	190.1
[M+Na-2H]-	251.03014	147.2
[M]+	230.05492	140.8
[M]-	230.05602	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe