CID 67793

Ethyl 4,4,4-trifluoroacetoacetate

Structural Information

Molecular Formula

C₆H₇F₃O₃

SMILES

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

InChI

InChI=1S/C6H7F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3

InChIKey

OCJKUQIPRNZDTK-UHFFFAOYSA-N

Compound name

ethyl 4,4,4-trifluoro-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 20
References: 4324
Patents: 184.03473 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]+	185.04201	142.4
[M+Na]+	207.02395	148.4
[M+NH4]+	202.06855	146.2
[M+K]+	222.99789	145.6
[M-H]-	183.02745	135.5
[M+Na-2H]-	205.00940	142.4
[M]+	184.03418	140.7
[M]-	184.03528	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe