CID 735882

Methyl 4-(trifluoromethyl)benzoylacetate

Structural Information

Molecular Formula
C11H9F3O3
SMILES
COC(=O)CC(=O)C1=CC=C(C=C1)C(F)(F)F
InChI
InChI=1S/C11H9F3O3/c1-17-10(16)6-9(15)7-2-4-8(5-3-7)11(12,13)14/h2-5H,6H2,1H3
InChIKey
NMJOILIYLOHXGP-UHFFFAOYSA-N
Compound name
methyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

246.05038 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.05766 147.7
[M+Na]+ 269.03960 155.9
[M-H]- 245.04310 147.7
[M+NH4]+ 264.08420 165.0
[M+K]+ 285.01354 154.0
[M+H-H2O]+ 229.04764 139.6
[M+HCOO]- 291.04858 166.0
[M+CH3COO]- 305.06423 191.7
[M+Na-2H]- 267.02505 150.8
[M]+ 246.04983 146.2
[M]- 246.05093 146.2
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