CID 2733273

Ethyl 4,4,4-trifluorobutyrate

Structural Information

Molecular Formula

C₆H₉F₃O₂

SMILES

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

InChI

InChI=1S/C6H9F3O2/c1-2-11-5(10)3-4-6(7,8)9/h2-4H2,1H3

InChIKey

PSRZMXNNQTWAGB-UHFFFAOYSA-N

Compound name

ethyl 4,4,4-trifluorobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1050
Patents: 170.05547 Da
Monoisotopic Mass: 1.9
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]+	171.06275	140.2
[M+Na]+	193.04469	147.0
[M+NH4]+	188.08929	144.9
[M+K]+	209.01863	143.0
[M-H]-	169.04819	134.2
[M+Na-2H]-	191.03014	141.1
[M]+	170.05492	139.0
[M]-	170.05602	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe