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
2
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 197.6
[M+Na]+ 544.07186 201.8
[M-H]- 520.07536 204.8
[M+NH4]+ 539.11646 207.5
[M+K]+ 560.04580 204.9
[M+H-H2O]+ 504.07990 183.4
[M+HCOO]- 566.08084 217.0
[M+CH3COO]- 580.09649 233.9
[M+Na-2H]- 542.05731 191.3
[M]+ 521.08209 199.4
[M]- 521.08319 199.4
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.