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
2
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 168.4
[M+Na]+ 543.95282 170.7
[M-H]- 519.95632 174.2
[M+NH4]+ 538.99742 175.9
[M+K]+ 559.92676 177.1
[M+H-H2O]+ 503.96086 156.2
[M+HCOO]- 565.96180 187.3
[M+CH3COO]- 579.97745 231.8
[M+Na-2H]- 541.93827 164.7
[M]+ 520.96305 170.5
[M]- 520.96415 170.5
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.