CID 160191

30984-28-2

Structural Information

Molecular Formula

C₇H₉F₃O₂

SMILES

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

InChI

InChI=1S/C7H9F3O2/c1-4(2)5(11)3-6(12)7(8,9)10/h4H,3H2,1-2H3

InChIKey

LOTZGJDCTDDVCS-UHFFFAOYSA-N

Compound name

1,1,1-trifluoro-5-methylhexane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 237
Patents: 182.05547 Da
Monoisotopic Mass: 2.0
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]+	183.06275	143.9
[M+Na]+	205.04469	149.9
[M+NH4]+	200.08929	148.0
[M+K]+	221.01863	147.1
[M-H]-	181.04819	137.3
[M+Na-2H]-	203.03014	143.8
[M]+	182.05492	142.3
[M]-	182.05602	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe