CID 19789959

26717-75-9

Structural Information

Molecular Formula

C₈H₁₁F₃O₃

SMILES

CC(C)(C)OC(=O)CC(=O)C(F)(F)F

InChI

InChI=1S/C8H11F3O3/c1-7(2,3)14-6(13)4-5(12)8(9,10)11/h4H2,1-3H3

InChIKey

DRDDHIGPIFREMI-UHFFFAOYSA-N

Compound name

tert-butyl 4,4,4-trifluoro-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 212.06602 Da
Monoisotopic Mass: 2.1
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	140.1
[M+Na]+	235.05524	147.9
[M-H]-	211.05874	136.8
[M+NH4]+	230.09984	159.0
[M+K]+	251.02918	147.9
[M+H-H2O]+	195.06328	133.8
[M+HCOO]-	257.06422	156.3
[M+CH3COO]-	271.07987	186.0
[M+Na-2H]-	233.04069	143.8
[M]+	212.06547	138.8
[M]-	212.06657	138.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe