CID 600916

Ec 700-167-6

Structural Information

Molecular Formula
C11H8F4O3
SMILES
CCOC(=O)CC(=O)C1=CC(=C(C(=C1F)F)F)F
InChI
InChI=1S/C11H8F4O3/c1-2-18-8(17)4-7(16)5-3-6(12)10(14)11(15)9(5)13/h3H,2,4H2,1H3
InChIKey
KWDVJYLIAJHEOW-UHFFFAOYSA-N
Compound name
ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

352
Patents

264.04095 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.04823 148.5
[M+Na]+ 287.03017 159.0
[M-H]- 263.03367 147.8
[M+NH4]+ 282.07477 165.7
[M+K]+ 303.00411 156.3
[M+H-H2O]+ 247.03821 139.4
[M+HCOO]- 309.03915 167.2
[M+CH3COO]- 323.05480 198.5
[M+Na-2H]- 285.01562 148.2
[M]+ 264.04040 147.5
[M]- 264.04150 147.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe