CID 139596026

N,n-dimethyl-n-(3-sulfopropyl)-3-[[(perfluorooctyl)sulfonyl]amino]-1-propanaminium

Structural Information

Molecular Formula
C16H20F17N2O5S2
SMILES
C[N+](C)(CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCCS(=O)(=O)O
InChI
InChI=1S/C16H19F17N2O5S2/c1-35(2,7-4-8-41(36,37)38)6-3-5-34-42(39,40)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h34H,3-8H2,1-2H3/p+1
InChIKey
MCOWZVBRHLBAKI-UHFFFAOYSA-O
Compound name
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-dimethyl-(3-sulfopropyl)azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

707.0542 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.06148 216.6
[M+Na]+ 730.04342 217.4
[M-H]- 706.04692 227.9
[M+NH4]+ 725.08802 227.1
[M+K]+ 746.01736 228.0
[M+H-H2O]+ 690.05146 197.2
[M+HCOO]- 752.05240 234.8
[M+CH3COO]- 766.06805 257.3
[M+Na-2H]- 728.02887 210.9
[M]+ 707.05365 217.3
[M]- 707.05475 217.3
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.