CID 139597225

Qapfsmi n=3

Structural Information

Molecular Formula
C13H24F7N2O6S2
SMILES
C[N+](C)(CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(C(C(F)(F)F)(F)F)(F)F)CCO
InChI
InChI=1S/C13H23F7N2O6S2/c1-22(2,8-9-23)7-3-5-21(6-4-10-29(24,25)26)30(27,28)13(19,20)11(14,15)12(16,17)18/h23H,3-10H2,1-2H3/p+1
InChIKey
TXCJDGOAAYKATG-UHFFFAOYSA-O
Compound name
3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

501.0964 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.10368 194.1
[M+Na]+ 524.08562 197.3
[M-H]- 500.08912 199.4
[M+NH4]+ 519.13022 201.2
[M+K]+ 540.05956 198.4
[M+H-H2O]+ 484.09366 180.2
[M+HCOO]- 546.09460 211.8
[M+CH3COO]- 560.11025 227.9
[M+Na-2H]- 522.07107 186.4
[M]+ 501.09585 194.9
[M]- 501.09695 194.9
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.