3-[(2-carboxyethyl)[(perfluorohexyl)sulfonyl]amino]-n,n,n-trimethyl-1-propanaminium (C15H20F13N2O4S)

Structural Information

Molecular Formula

SMILES

C[N+](C)(C)CCCN(CCC(=O)O)S(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C15H19F13N2O4S/c1-30(2,3)8-4-6-29(7-5-9(31)32)35(33,34)15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h4-8H2,1-3H3/p+1

InChIKey

JUXSJDOYJDYZRI-UHFFFAOYSA-O

Compound name

3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl-trimethylazanium

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	572.100876	206.5
[M+Na]+	594.082818	212.2
[M-H]-	570.086324	218.3
[M+NH4]+	589.127423	218.9
[M+K]+	610.056758	218.2
[M+H-H2O]+	554.090860	191.4
[M+HCOO]-	616.091801	223.4
[M+CH3COO]-	630.107451	245.7
[M+Na-2H]-	592.068266	201.4
[M]+	571.09305142	205.0
[M]-	571.09414858	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.100876

206.5

[M+Na]+

594.082818

212.2

[M-H]-

570.086324

218.3

[M+NH4]+

589.127423

218.9

[M+K]+

610.056758

218.2

[M+H-H2O]+

554.090860

191.4

[M+HCOO]-

616.091801

223.4

[M+CH3COO]-

630.107451

245.7

[M+Na-2H]-

592.068266

201.4

[M]+

571.09305142

205.0

[M]-

571.09414858

205.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-[(2-carboxyethyl)[(perfluorohexyl)sulfonyl]amino]-n,n,n-trimethyl-1-propanaminium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe