CID 14491346

127146-29-6

Structural Information

Molecular Formula

C₇H₉F₃O₃

SMILES

CCOC(=O)CC(=O)CC(F)(F)F

InChI

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

InChIKey

DMWAVAOXEHOQME-UHFFFAOYSA-N

Compound name

ethyl 5,5,5-trifluoro-3-oxopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 102
Patents: 198.05038 Da
Monoisotopic Mass: 1.3
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	136.8
[M+Na]+	221.03960	144.4
[M-H]-	197.04310	133.2
[M+NH4]+	216.08420	156.0
[M+K]+	237.01354	144.2
[M+H-H2O]+	181.04764	129.9
[M+HCOO]-	243.04858	154.7
[M+CH3COO]-	257.06423	183.2
[M+Na-2H]-	219.02505	140.0
[M]+	198.04983	135.7
[M]-	198.05093	135.7

Literature stripe

literature stripe

Patent stripe

patents stripe