CID 2782049

175278-02-1

Structural Information

Molecular Formula
C13H10F6O3
SMILES
CCOC(=O)CC(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C13H10F6O3/c1-2-22-11(21)6-10(20)7-3-8(12(14,15)16)5-9(4-7)13(17,18)19/h3-5H,2,6H2,1H3
InChIKey
IBRYPSPFMRZTCX-UHFFFAOYSA-N
Compound name
ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

328.0534 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.06068 164.7
[M+Na]+ 351.04262 173.6
[M-H]- 327.04612 160.9
[M+NH4]+ 346.08722 178.8
[M+K]+ 367.01656 170.5
[M+H-H2O]+ 311.05066 154.1
[M+HCOO]- 373.05160 177.4
[M+CH3COO]- 387.06725 207.2
[M+Na-2H]- 349.02807 165.3
[M]+ 328.05285 159.7
[M]- 328.05395 159.7
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