CID 165364251

606967-06-0

Structural Information

Molecular Formula
C13H20F9NO6S2
SMILES
CCCCCCN(CC(CS(=O)(=O)O)O)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H20F9NO6S2/c1-2-3-4-5-6-23(7-9(24)8-30(25,26)27)31(28,29)13(21,22)11(16,17)10(14,15)12(18,19)20/h9,24H,2-8H2,1H3,(H,25,26,27)
InChIKey
ZVNQGBXLIBQUMY-UHFFFAOYSA-N
Compound name
3-[hexyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

521.05884 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.06612 185.5
[M+Na]+ 544.04806 188.3
[M-H]- 520.05156 189.4
[M+NH4]+ 539.09266 193.7
[M+K]+ 560.02200 193.1
[M+H-H2O]+ 504.05610 176.3
[M+HCOO]- 566.05704 198.2
[M+CH3COO]- 580.07269 234.3
[M+Na-2H]- 542.03351 178.9
[M]+ 521.05829 187.4
[M]- 521.05939 187.4
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.