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

117
Patents

180.0598 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.06708 133.8
[M+Na]+ 203.04902 141.4
[M-H]- 179.05252 131.7
[M+NH4]+ 198.09362 153.9
[M+K]+ 219.02296 141.6
[M+H-H2O]+ 163.05706 128.0
[M+HCOO]- 225.05800 152.9
[M+CH3COO]- 239.07365 181.1
[M+Na-2H]- 201.03447 137.7
[M]+ 180.05925 134.2
[M]- 180.06035 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