CID 138395016

6:2 fluorotelomer sulfinyl propanoic acid

Structural Information

Molecular Formula
C11H9F13O3S
SMILES
C(CS(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O
InChI
InChI=1S/C11H9F13O3S/c12-6(13,2-4-28(27)3-1-5(25)26)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1-4H2,(H,25,26)
InChIKey
DSUSHOGHCDVRGM-UHFFFAOYSA-N
Compound name
3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

468.00647 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.013746 171.0
[M+Na]+ 490.995688 175.7
[M-H]- 466.999194 173.8
[M+NH4]+ 486.040293 178.8
[M+K]+ 506.969628 181.4
[M+H-H2O]+ 451.003730 169.4
[M+HCOO]- 513.004671 185.7
[M+CH3COO]- 527.020321 227.4
[M+Na-2H]- 488.981136 182.7
[M]+ 468.00592142 170.5
[M]- 468.00701858 170.5
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

No patent data available for this compound.