CID 71310862

Ethyl 2,3,3-trifluorobutanoate

Structural Information

Molecular Formula

C₆H₉F₃O₂

SMILES

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

InChI

InChI=1S/C6H9F3O2/c1-3-11-5(10)4(7)6(2,8)9/h4H,3H2,1-2H3

InChIKey

LQRLDUUHECJDES-UHFFFAOYSA-N

Compound name

ethyl 2,3,3-trifluorobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
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	130.6
[M+Na]+	193.04469	138.3
[M-H]-	169.04819	127.2
[M+NH4]+	188.08929	151.0
[M+K]+	209.01863	138.5
[M+H-H2O]+	153.05273	124.0
[M+HCOO]-	215.05367	148.4
[M+CH3COO]-	229.06932	179.9
[M+Na-2H]-	191.03014	134.2
[M]+	170.05492	128.4
[M]-	170.05602	128.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.