CID 22831622

Ethyl 2,2-dimethyl-4,4,4-trifluoro(acetoacetate)

Structural Information

Molecular Formula
C8H11F3O3
SMILES
CCOC(=O)C(C)(C)C(=O)C(F)(F)F
InChI
InChI=1S/C8H11F3O3/c1-4-14-6(13)7(2,3)5(12)8(9,10)11/h4H2,1-3H3
InChIKey
MLXCLMZBUOPRTA-UHFFFAOYSA-N
Compound name
ethyl 4,4,4-trifluoro-2,2-dimethyl-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

212.06602 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.07330 139.9
[M+Na]+ 235.05524 147.6
[M-H]- 211.05874 136.6
[M+NH4]+ 230.09984 158.7
[M+K]+ 251.02918 147.6
[M+H-H2O]+ 195.06328 133.6
[M+HCOO]- 257.06422 156.1
[M+CH3COO]- 271.07987 186.6
[M+Na-2H]- 233.04069 143.7
[M]+ 212.06547 138.7
[M]- 212.06657 138.7
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