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

201
Patents

246.05038 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.05766 146.5
[M+Na]+ 269.03960 156.0
[M-H]- 245.04310 146.8
[M+NH4]+ 264.08420 164.2
[M+K]+ 285.01354 153.7
[M+H-H2O]+ 229.04764 138.1
[M+HCOO]- 291.04858 166.3
[M+CH3COO]- 305.06423 194.5
[M+Na-2H]- 267.02505 147.4
[M]+ 246.04983 146.3
[M]- 246.05093 146.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe