CID 139595136

N-(2-hydroxyethyl)-n-methyl-3-[(perfluorobutanesulfonyl)amino]-n-(3-sulfopropyl)propan-1-aminium

Structural Information

Molecular Formula
C13H22F9N2O6S2
SMILES
C[N+](CCCNS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(CCCS(=O)(=O)O)CCO
InChI
InChI=1S/C13H21F9N2O6S2/c1-24(7-8-25,6-3-9-31(26,27)28)5-2-4-23-32(29,30)13(21,22)11(16,17)10(14,15)12(18,19)20/h23,25H,2-9H2,1H3/p+1
InChIKey
GSLAQWHDVRGCID-UHFFFAOYSA-O
Compound name
2-hydroxyethyl-methyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]-(3-sulfopropyl)azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

537.0776 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.08488 191.8
[M+Na]+ 560.06682 193.2
[M-H]- 536.07032 197.3
[M+NH4]+ 555.11142 196.8
[M+K]+ 576.04076 196.0
[M+H-H2O]+ 520.07486 175.1
[M+HCOO]- 582.07580 210.4
[M+CH3COO]- 596.09145 230.7
[M+Na-2H]- 558.05227 183.8
[M]+ 537.07705 191.3
[M]- 537.07815 191.3
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.