CID 2782013

(2,4-bis-trifluoromethyl-phenyl)-oxo-acetic acid ethyl ester

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 159.9
[M+Na]+ 337.02697 169.2
[M-H]- 313.03047 156.3
[M+NH4]+ 332.07157 174.5
[M+K]+ 353.00091 166.3
[M+H-H2O]+ 297.03501 149.5
[M+HCOO]- 359.03595 172.9
[M+CH3COO]- 373.05160 204.2
[M+Na-2H]- 335.01242 161.0
[M]+ 314.03720 154.5
[M]- 314.03830 154.5
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.