CID 170959

51032-47-4

Structural Information

Molecular Formula
C15H8F17NO5S2
SMILES
C1=CC=C(C(=C1)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)O
InChI
InChI=1S/C15H8F17NO5S2/c16-8(17,10(20,21)12(24,25)14(28,29)30)9(18,19)11(22,23)13(26,27)15(31,32)40(37,38)33-5-6-3-1-2-4-7(6)39(34,35)36/h1-4,33H,5H2,(H,34,35,36)
InChIKey
IOKDOGCZVWDSDA-UHFFFAOYSA-N
Compound name
2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.9572 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.96448 165.2
[M+Na]+ 691.94642 165.1
[M+NH4]+ 686.99102 164.9
[M+K]+ 707.92036 165.3
[M-H]- 667.94992 163.8
[M+Na-2H]- 689.93187 165.3
[M]+ 668.95665 164.8
[M]- 668.95775 164.8
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

No patent data available for this compound.