CID 536112

Ethyl 3-oxo-2-(trifluoromethyl)butanoate

Structural Information

Molecular Formula
C7H9F3O3
SMILES
CCOC(=O)C(C(=O)C)C(F)(F)F
InChI
InChI=1S/C7H9F3O3/c1-3-13-6(12)5(4(2)11)7(8,9)10/h5H,3H2,1-2H3
InChIKey
AQRYRSMBPVPPMZ-UHFFFAOYSA-N
Compound name
ethyl 3-oxo-2-(trifluoromethyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

94
Patents

198.05038 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.05766 136.2
[M+Na]+ 221.03960 143.7
[M-H]- 197.04310 132.8
[M+NH4]+ 216.08420 155.4
[M+K]+ 237.01354 143.9
[M+H-H2O]+ 181.04764 129.5
[M+HCOO]- 243.04858 153.2
[M+CH3COO]- 257.06423 184.1
[M+Na-2H]- 219.02505 138.3
[M]+ 198.04983 134.5
[M]- 198.05093 134.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe