CID 458132

Ethyl 2-ethyl-4,4,4-trifluoro-3-oxobutyrate

Structural Information

Molecular Formula

C₈H₁₁F₃O₃

SMILES

CCC(C(=O)C(F)(F)F)C(=O)OCC

InChI

InChI=1S/C8H11F3O3/c1-3-5(7(13)14-4-2)6(12)8(9,10)11/h5H,3-4H2,1-2H3

InChIKey

RRFFKINDACKLJY-UHFFFAOYSA-N

Compound name

ethyl 2-ethyl-4,4,4-trifluoro-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 50
Patents: 212.06602 Da
Monoisotopic Mass: 2.4
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]+	213.07330	141.0
[M+Na]+	235.05524	148.1
[M-H]-	211.05874	137.4
[M+NH4]+	230.09984	159.7
[M+K]+	251.02918	148.1
[M+H-H2O]+	195.06328	134.1
[M+HCOO]-	257.06422	157.7
[M+CH3COO]-	271.07987	187.1
[M+Na-2H]-	233.04069	142.6
[M]+	212.06547	139.8
[M]-	212.06657	139.8

Literature stripe

literature stripe

Patent stripe

patents stripe