CID 139596204

Qapfsme n=6

Structural Information

Molecular Formula
C13H18F13N2O4S
SMILES
C[N+](C)(CCO)CC(CNS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C13H18F13N2O4S/c1-28(2,3-4-29)6-7(30)5-27-33(31,32)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24/h7,27,29-30H,3-6H2,1-2H3/q+1
InChIKey
NEZVSQDIQCIHOO-UHFFFAOYSA-N
Compound name
2-hydroxyethyl-[2-hydroxy-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

545.07794 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.08522 194.8
[M+Na]+ 568.06716 198.1
[M-H]- 544.07066 204.4
[M+NH4]+ 563.11176 201.7
[M+K]+ 584.04110 203.4
[M+H-H2O]+ 528.07520 177.3
[M+HCOO]- 590.07614 211.2
[M+CH3COO]- 604.09179 236.7
[M+Na-2H]- 566.05261 188.6
[M]+ 545.07739 191.2
[M]- 545.07849 191.2
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.