CID 14093959

Ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-oxooctanoate

Structural Information

Molecular Formula
C10H5F13O3
SMILES
CCOC(=O)C(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C10H5F13O3/c1-2-26-4(25)3(24)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2H2,1H3
InChIKey
LGEGUXDEXZWMAL-UHFFFAOYSA-N
Compound name
ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-oxooctanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

420.0031 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.01038 156.9
[M+Na]+ 442.99232 164.8
[M-H]- 418.99582 163.9
[M+NH4]+ 438.03692 168.0
[M+K]+ 458.96626 168.9
[M+H-H2O]+ 403.00036 162.0
[M+HCOO]- 465.00130 175.2
[M+CH3COO]- 479.01695 223.3
[M+Na-2H]- 440.97777 177.0
[M]+ 420.00255 156.4
[M]- 420.00365 156.4
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