CID 2782013

306936-81-2

Structural Information

Molecular Formula
C12H8F6O3
SMILES
CCOC(=O)C(=O)C1=C(C=C(C=C1)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C12H8F6O3/c1-2-21-10(20)9(19)7-4-3-6(11(13,14)15)5-8(7)12(16,17)18/h3-5H,2H2,1H3
InChIKey
JVYSHMWTBQPDAB-UHFFFAOYSA-N
Compound name
ethyl 2-[2,4-bis(trifluoromethyl)phenyl]-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.03775 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.04503 179.6
[M+Na]+ 337.02697 183.5
[M+NH4]+ 332.07157 180.4
[M+K]+ 353.00091 180.3
[M-H]- 313.03047 171.8
[M+Na-2H]- 335.01242 178.5
[M]+ 314.03720 177.4
[M]- 314.03830 177.4
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

No patent data available for this compound.