CID 2063905

Ethyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate

Structural Information

Molecular Formula
C12H11F3O3
SMILES
CCOC(=O)CC(=O)C1=CC(=CC=C1)C(F)(F)F
InChI
InChI=1S/C12H11F3O3/c1-2-18-11(17)7-10(16)8-4-3-5-9(6-8)12(13,14)15/h3-6H,2,7H2,1H3
InChIKey
YCHPVUWFIZXXPI-UHFFFAOYSA-N
Compound name
ethyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

134
Patents

260.06604 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.073316 152.6
[M+Na]+ 283.055258 160.3
[M-H]- 259.058764 152.3
[M+NH4]+ 278.099863 169.3
[M+K]+ 299.029198 158.2
[M+H-H2O]+ 243.063300 144.2
[M+HCOO]- 305.064241 170.5
[M+CH3COO]- 319.079891 194.7
[M+Na-2H]- 281.040706 155.1
[M]+ 260.06549142 151.4
[M]- 260.06658858 151.4
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