CID 2760255

Ethyl (pentafluorobenzoyl)acetate

Structural Information

Molecular Formula

C₁₁H₇F₅O₃

SMILES

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

InChI

InChI=1S/C11H7F5O3/c1-2-19-5(18)3-4(17)6-7(12)9(14)11(16)10(15)8(6)13/h2-3H2,1H3

InChIKey

SFYYMUUQGSQVFT-UHFFFAOYSA-N

Compound name

ethyl 3-oxo-3-(2,3,4,5,6-pentafluorophenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 207
Patents: 282.03152 Da
Monoisotopic Mass: 2.5
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]+	283.03880	171.1
[M+Na]+	305.02074	177.6
[M+NH4]+	300.06534	173.2
[M+K]+	320.99468	173.2
[M-H]-	281.02424	164.9
[M+Na-2H]-	303.00619	170.6
[M]+	282.03097	169.7
[M]-	282.03207	169.7

Literature stripe

literature stripe

Patent stripe

patents stripe