CID 43186912

737772-44-0

Structural Information

Molecular Formula
C13H11F3O4
SMILES
CCOC(=O)C(=O)CC(=O)C1=CC=CC=C1C(F)(F)F
InChI
InChI=1S/C13H11F3O4/c1-2-20-12(19)11(18)7-10(17)8-5-3-4-6-9(8)13(14,15)16/h3-6H,2,7H2,1H3
InChIKey
CSIYGIMIOPJOBG-UHFFFAOYSA-N
Compound name
ethyl 2,4-dioxo-4-[2-(trifluoromethyl)phenyl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

288.06094 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.06822 158.1
[M+Na]+ 311.05016 165.4
[M-H]- 287.05366 157.7
[M+NH4]+ 306.09476 173.4
[M+K]+ 327.02410 163.5
[M+H-H2O]+ 271.05820 149.5
[M+HCOO]- 333.05914 175.1
[M+CH3COO]- 347.07479 199.8
[M+Na-2H]- 309.03561 159.1
[M]+ 288.06039 157.4
[M]- 288.06149 157.4
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