CID 139595388

3-[(perfluorohexanesulfonyl)amino]propane-1-sulfonic acid

Structural Information

Molecular Formula
C9H8F13NO5S2
SMILES
C(CNS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CS(=O)(=O)O
InChI
InChI=1S/C9H8F13NO5S2/c10-4(11,6(14,15)8(18,19)20)5(12,13)7(16,17)9(21,22)30(27,28)23-2-1-3-29(24,25)26/h23H,1-3H2,(H,24,25,26)
InChIKey
IFYYQLFVVGOIPH-UHFFFAOYSA-N
Compound name
3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.9636 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.97088 186.8
[M+Na]+ 543.95282 186.0
[M+NH4]+ 538.99742 185.4
[M+K]+ 559.92676 184.7
[M-H]- 519.95632 182.0
[M+Na-2H]- 541.93827 184.3
[M]+ 520.96305 185.3
[M]- 520.96415 185.3
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.