CID 586897

175230-50-9

Structural Information

Molecular Formula

C₇H₉F₃O₃

SMILES

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

InChI

InChI=1S/C7H9F3O3/c1-4(2)13-6(12)3-5(11)7(8,9)10/h4H,3H2,1-2H3

InChIKey

XLBGYZLICFMDDS-UHFFFAOYSA-N

Compound name

propan-2-yl 4,4,4-trifluoro-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 163
Patents: 198.05038 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]+	199.057656	136.2
[M+Na]+	221.039598	143.7
[M-H]-	197.043104	132.8
[M+NH4]+	216.084203	155.4
[M+K]+	237.013538	143.9
[M+H-H2O]+	181.047640	129.5
[M+HCOO]-	243.048581	153.2
[M+CH3COO]-	257.064231	184.1
[M+Na-2H]-	219.025046	138.3
[M]+	198.04983142	134.5
[M]-	198.05092858	134.5

Literature stripe

literature stripe

Patent stripe

patents stripe