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
2
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 183.5
[M+Na]+ 606.98422 186.4
[M-H]- 582.98772 191.3
[M+NH4]+ 602.02882 194.2
[M+K]+ 622.95816 196.6
[M+H-H2O]+ 566.99226 171.3
[M+HCOO]- 628.99320 200.8
[M+CH3COO]- 643.00885 243.9
[M+Na-2H]- 604.96967 180.6
[M]+ 583.99445 184.5
[M]- 583.99555 184.5
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

No patent data available for this compound.