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
2
Annotation Hits

0
References

18
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 182.5
[M+Na]+ 574.99442 185.5
[M-H]- 550.99792 186.0
[M+NH4]+ 570.03902 190.3
[M+K]+ 590.96836 195.3
[M+H-H2O]+ 535.00246 171.2
[M+HCOO]- 597.00340 198.2
[M+CH3COO]- 611.01905 242.0
[M+Na-2H]- 572.97987 179.0
[M]+ 552.00465 181.8
[M]- 552.00575 181.8
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

patents stripe