CID 139596721

N-(2-hydroxyethyl)-n-methyl-n-(3-sulfopropyl)-3-[[(perfluorohexyl)sulfonyl]amino]-1-propanaminium

Structural Information

Molecular Formula
C15H22F13N2O6S2
SMILES
C[N+](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)CCO
InChI
InChI=1S/C15H21F13N2O6S2/c1-30(7-8-31,6-3-9-37(32,33)34)5-2-4-29-38(35,36)15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h29,31H,2-9H2,1H3/p+1
InChIKey
PZPSGOXUBJAOCW-UHFFFAOYSA-O
Compound name
2-hydroxyethyl-methyl-(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

637.07117 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.07845 203.7
[M+Na]+ 660.06039 203.9
[M-H]- 636.06389 212.3
[M+NH4]+ 655.10499 211.0
[M+K]+ 676.03433 211.2
[M+H-H2O]+ 620.06843 184.7
[M+HCOO]- 682.06937 221.4
[M+CH3COO]- 696.08502 246.1
[M+Na-2H]- 658.04584 196.2
[M]+ 637.07062 203.3
[M]- 637.07172 203.3
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.