CID 3085851

Pentanoic acid, 2,2,3,3,4,4,5,5-octafluoro-, octyl ester

Structural Information

Molecular Formula
C13H18F8O2
SMILES
CCCCC(=O)OCC(C(C(C(CCC)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H18F8O2/c1-3-5-6-9(22)23-8-11(16,17)13(20,21)12(18,19)10(14,15)7-4-2/h3-8H2,1-2H3
InChIKey
PQKROKRLQONMBH-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,5,5-octafluorooctyl pentanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

358.11792 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.12520 175.6
[M+Na]+ 381.10714 182.1
[M-H]- 357.11064 165.4
[M+NH4]+ 376.15174 188.0
[M+K]+ 397.08108 179.4
[M+H-H2O]+ 341.11518 164.6
[M+HCOO]- 403.11612 182.0
[M+CH3COO]- 417.13177 215.6
[M+Na-2H]- 379.09259 176.8
[M]+ 358.11737 167.8
[M]- 358.11847 167.8
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.