CID 10920900

1,1,1-trifluorohexane-2,5-dione

Structural Information

Molecular Formula

C₆H₇F₃O₂

SMILES

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

InChI

InChI=1S/C6H7F3O2/c1-4(10)2-3-5(11)6(7,8)9/h2-3H2,1H3

InChIKey

QLHNSADUWVOMLY-UHFFFAOYSA-N

Compound name

1,1,1-trifluorohexane-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 168.03981 Da
Monoisotopic Mass: 0.7
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]+	169.047086	128.8
[M+Na]+	191.029028	136.8
[M-H]-	167.032534	125.5
[M+NH4]+	186.073633	149.2
[M+K]+	207.002968	136.4
[M+H-H2O]+	151.037070	122.3
[M+HCOO]-	213.038011	146.9
[M+CH3COO]-	227.053661	178.9
[M+Na-2H]-	189.014476	132.5
[M]+	168.03926142	126.0
[M]-	168.04035858	126.0

Literature stripe

literature stripe

Patent stripe

patents stripe