CID 23533173

8:2:2 fluorotelomer thioether propanoic acid

Structural Information

Molecular Formula
C13H9F17O2S
SMILES
C(CSCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O
InChI
InChI=1S/C13H9F17O2S/c14-6(15,2-4-33-3-1-5(31)32)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1-4H2,(H,31,32)
InChIKey
MIFDZEKQTGZSQE-UHFFFAOYSA-N
Compound name
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

552.0052 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.01248 164.0
[M+Na]+ 574.99442 164.0
[M+NH4]+ 570.03902 163.7
[M+K]+ 590.96836 164.1
[M-H]- 550.99792 162.5
[M+Na-2H]- 572.97987 164.1
[M]+ 552.00465 163.5
[M]- 552.00575 163.5
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

patents stripe