CID 139594229

Pfsmsbtd n=4

Structural Information

Molecular Formula
C13H22F9N2O5S2
SMILES
CN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H21F9N2O5S2/c1-23(6-4-7-24(2,3)8-5-9-30(25,26)27)31(28,29)13(21,22)11(16,17)10(14,15)12(18,19)20/h4-9H2,1-3H3/p+1
InChIKey
ASTROXKUROKGII-UHFFFAOYSA-O
Compound name
dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.08264 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.08992 181.8
[M+Na]+ 544.07186 183.8
[M+NH4]+ 539.11646 184.9
[M+K]+ 560.04580 186.0
[M-H]- 520.07536 181.1
[M+Na-2H]- 542.05731 180.0
[M]+ 521.08209 182.8
[M]- 521.08319 182.8
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.