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

142
Patents

260.06604 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.07332 152.6
[M+Na]+ 283.05526 160.3
[M-H]- 259.05876 152.3
[M+NH4]+ 278.09986 169.3
[M+K]+ 299.02920 158.2
[M+H-H2O]+ 243.06330 144.2
[M+HCOO]- 305.06424 170.5
[M+CH3COO]- 319.07989 194.7
[M+Na-2H]- 281.04071 155.1
[M]+ 260.06549 151.4
[M]- 260.06659 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