CID 2758339

Ethyl 3-(3,4-difluorophenyl)-3-oxopropanoate

Structural Information

Molecular Formula
C11H10F2O3
SMILES
CCOC(=O)CC(=O)C1=CC(=C(C=C1)F)F
InChI
InChI=1S/C11H10F2O3/c1-2-16-11(15)6-10(14)7-3-4-8(12)9(13)5-7/h3-5H,2,6H2,1H3
InChIKey
IEJMFJYBMANBQM-UHFFFAOYSA-N
Compound name
ethyl 3-(3,4-difluorophenyl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

228.0598 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.067076 144.5
[M+Na]+ 251.049018 153.1
[M-H]- 227.052524 145.8
[M+NH4]+ 246.093623 162.7
[M+K]+ 267.022958 151.2
[M+H-H2O]+ 211.057060 136.9
[M+HCOO]- 273.058001 165.4
[M+CH3COO]- 287.073651 190.5
[M+Na-2H]- 249.034466 146.7
[M]+ 228.05925142 145.2
[M]- 228.06034858 145.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe