CID 139595090

Qapfsmi n=2

Structural Information

Molecular Formula
C12H24F5N2O6S2
SMILES
C[N+](C)(CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(C(F)(F)F)(F)F)CCO
InChI
InChI=1S/C12H23F5N2O6S2/c1-19(2,8-9-20)7-3-5-18(6-4-10-26(21,22)23)27(24,25)12(16,17)11(13,14)15/h20H,3-10H2,1-2H3/p+1
InChIKey
GMCPYOZYFBZIFS-UHFFFAOYSA-O
Compound name
2-hydroxyethyl-dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

451.0996 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.10688 189.8
[M+Na]+ 474.08882 193.6
[M-H]- 450.09232 193.2
[M+NH4]+ 469.13342 195.6
[M+K]+ 490.06276 192.2
[M+H-H2O]+ 434.09686 177.5
[M+HCOO]- 496.09780 207.7
[M+CH3COO]- 510.11345 219.5
[M+Na-2H]- 472.07427 182.1
[M]+ 451.09905 190.9
[M]- 451.10015 190.9
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.