CID 59840586

Ethyl 5,5,5-trifluoro-2-oxopentanoate

Structural Information

Molecular Formula
C7H9F3O3
SMILES
CCOC(=O)C(=O)CCC(F)(F)F
InChI
InChI=1S/C7H9F3O3/c1-2-13-6(12)5(11)3-4-7(8,9)10/h2-4H2,1H3
InChIKey
GRQVAHHVDOVZKX-UHFFFAOYSA-N
Compound name
ethyl 5,5,5-trifluoro-2-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

198.05038 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.05766 136.8
[M+Na]+ 221.03960 144.4
[M-H]- 197.04310 133.2
[M+NH4]+ 216.08420 156.0
[M+K]+ 237.01354 144.2
[M+H-H2O]+ 181.04764 129.9
[M+HCOO]- 243.04858 154.7
[M+CH3COO]- 257.06423 183.2
[M+Na-2H]- 219.02505 140.0
[M]+ 198.04983 135.7
[M]- 198.05093 135.7
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