CID 15497561

3-[2-(perfluorooctyl)ethylsulfonyl]propanoic acid

Structural Information

Molecular Formula
C13H9F17O4S
SMILES
C(CS(=O)(=O)CCC(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/C13H9F17O4S/c14-6(15,2-4-35(33,34)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
WWVKFEADLJWCEW-UHFFFAOYSA-N
Compound name
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.995 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.00228 155.1
[M+Na]+ 606.98422 155.3
[M+NH4]+ 602.02882 155.4
[M+K]+ 622.95816 155.5
[M-H]- 582.98772 155.1
[M+Na-2H]- 604.96967 164.8
[M]+ 583.99445 155.2
[M]- 583.99555 155.2
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.