CID 15936193

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

Structural Information

Molecular Formula
C14H20F13N2O5S2
SMILES
C[N+](C)(CCCNS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCCS(=O)(=O)O
InChI
InChI=1S/C14H19F13N2O5S2/c1-29(2,7-4-8-35(30,31)32)6-3-5-28-36(33,34)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h28H,3-8H2,1-2H3/p+1
InChIKey
HQZMVHMXSNFQPY-UHFFFAOYSA-O
Compound name
dimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

607.0606 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.06788 202.4
[M+Na]+ 630.04982 204.2
[M-H]- 606.05332 211.3
[M+NH4]+ 625.09442 211.2
[M+K]+ 646.02376 211.1
[M+H-H2O]+ 590.05786 184.5
[M+HCOO]- 652.05880 222.0
[M+CH3COO]- 666.07445 244.0
[M+Na-2H]- 628.03527 196.1
[M]+ 607.06005 203.0
[M]- 607.06115 203.0
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.