CID 13379932

Ethyl 5,5,5-trifluoro-4-oxopentanoate

Structural Information

Molecular Formula

C₇H₉F₃O₃

SMILES

CCOC(=O)CCC(=O)C(F)(F)F

InChI

InChI=1S/C7H9F3O3/c1-2-13-6(12)4-3-5(11)7(8,9)10/h2-4H2,1H3

InChIKey

SYCYZTBFHCQFQZ-UHFFFAOYSA-N

Compound name

ethyl 5,5,5-trifluoro-4-oxopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 198.05038 Da
Monoisotopic Mass: 1.2
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]+	199.05766	146.5
[M+Na]+	221.03960	152.3
[M+NH4]+	216.08420	150.1
[M+K]+	237.01354	149.3
[M-H]-	197.04310	139.6
[M+Na-2H]-	219.02505	146.2
[M]+	198.04983	144.8
[M]-	198.05093	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe