CID 105241

N-(2-carboxyethyl)-n,n-dimethyl-3-[methyl[(perfluorohexyl)ethylsulfonyl]amino]-1-propanaminium

Structural Information

Molecular Formula
C17H24F13N2O4S
SMILES
CN(CCC[N+](C)(C)CCC(=O)O)S(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C17H23F13N2O4S/c1-31(7-4-8-32(2,3)9-5-11(33)34)37(35,36)10-6-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h4-10H2,1-3H3/p+1
InChIKey
TUOHUMKQNSQWKE-UHFFFAOYSA-O
Compound name
2-carboxyethyl-dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

599.12494 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.13222 213.9
[M+Na]+ 622.11416 219.1
[M-H]- 598.11766 225.0
[M+NH4]+ 617.15876 226.2
[M+K]+ 638.08810 225.9
[M+H-H2O]+ 582.12220 198.4
[M+HCOO]- 644.12314 230.0
[M+CH3COO]- 658.13879 250.7
[M+Na-2H]- 620.09961 207.8
[M]+ 599.12439 212.2
[M]- 599.12549 212.2
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.