CID 2758933

Ethyl 2,4,5-trifluorobenzoylacetate

Structural Information

Molecular Formula

C₁₁H₉F₃O₃

SMILES

CCOC(=O)CC(=O)C1=CC(=C(C=C1F)F)F

InChI

InChI=1S/C11H9F3O3/c1-2-17-11(16)5-10(15)6-3-8(13)9(14)4-7(6)12/h3-4H,2,5H2,1H3

InChIKey

OTCJYVJORKMTHX-UHFFFAOYSA-N

Compound name

ethyl 3-oxo-3-(2,4,5-trifluorophenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 197
Patents: 246.05038 Da
Monoisotopic Mass: 2.3
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]+	247.05766	156.8
[M+Na]+	269.03960	165.7
[M+NH4]+	264.08420	161.1
[M+K]+	285.01354	160.8
[M-H]-	245.04310	153.0
[M+Na-2H]-	267.02505	158.9
[M]+	246.04983	156.5
[M]-	246.05093	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe