CID 86221379

Ethyl 4,4-difluoro-3-oxopentanoate

Structural Information

Molecular Formula
C7H10F2O3
SMILES
CCOC(=O)CC(=O)C(C)(F)F
InChI
InChI=1S/C7H10F2O3/c1-3-12-6(11)4-5(10)7(2,8)9/h3-4H2,1-2H3
InChIKey
WRSWARHQCMVKFP-UHFFFAOYSA-N
Compound name
ethyl 4,4-difluoro-3-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

110
Patents

180.0598 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.067076 133.8
[M+Na]+ 203.049018 141.4
[M-H]- 179.052524 131.7
[M+NH4]+ 198.093623 153.9
[M+K]+ 219.022958 141.6
[M+H-H2O]+ 163.057060 128.0
[M+HCOO]- 225.058001 152.9
[M+CH3COO]- 239.073651 181.1
[M+Na-2H]- 201.034466 137.7
[M]+ 180.05925142 134.2
[M]- 180.06034858 134.2
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