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: 1296
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]+	171.062746	131.0
[M+Na]+	193.044688	139.0
[M-H]-	169.048194	127.6
[M+NH4]+	188.089293	151.6
[M+K]+	209.018628	138.8
[M+H-H2O]+	153.052730	124.4
[M+HCOO]-	215.053671	149.9
[M+CH3COO]-	229.069321	178.3
[M+Na-2H]-	191.030136	135.9
[M]+	170.05492142	129.5
[M]-	170.05601858	129.5

Literature stripe

literature stripe

Patent stripe

patents stripe