CID 67864

1,1,1-trifluorohexane-2,4-dione

Structural Information

Molecular Formula

C₆H₇F₃O₂

SMILES

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

InChI

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

InChIKey

SBRYTXXHTKCMFT-UHFFFAOYSA-N

Compound name

1,1,1-trifluorohexane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 179
Patents: 168.03981 Da
Monoisotopic Mass: 1.4
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]+	169.04709	128.8
[M+Na]+	191.02903	136.8
[M-H]-	167.03253	125.5
[M+NH4]+	186.07363	149.2
[M+K]+	207.00297	136.4
[M+H-H2O]+	151.03707	122.3
[M+HCOO]-	213.03801	146.9
[M+CH3COO]-	227.05366	178.9
[M+Na-2H]-	189.01448	132.5
[M]+	168.03926	126.0
[M]-	168.04036	126.0

Literature stripe

literature stripe

Patent stripe

patents stripe