94196-26-6 (C11H8F17NO5S2)

Structural Information

Molecular Formula

SMILES

CCN(CS(=O)(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C11H8F17NO5S2/c1-2-29(3-35(30,31)32)36(33,34)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h2-3H2,1H3,(H,30,31,32)

InChIKey

KRTQFEXYGLHZDD-UHFFFAOYSA-N

Compound name

[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]methanesulfonic acid

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]+	621.964476	187.7
[M+Na]+	643.946418	190.3
[M-H]-	619.949924	197.9
[M+NH4]+	638.991023	200.2
[M+K]+	659.920358	200.8
[M+H-H2O]+	603.954460	174.9
[M+HCOO]-	665.955401	204.9
[M+CH3COO]-	679.971051	249.1
[M+Na-2H]-	641.931866	185.4
[M]+	620.95665142	191.0
[M]-	620.95774858	191.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.964476

187.7

[M+Na]+

643.946418

190.3

[M-H]-

619.949924

197.9

[M+NH4]+

638.991023

200.2

[M+K]+

659.920358

200.8

[M+H-H2O]+

603.954460

174.9

[M+HCOO]-

665.955401

204.9

[M+CH3COO]-

679.971051

249.1

[M+Na-2H]-

641.931866

185.4

[M]+

620.95665142

191.0

[M]-

620.95774858

191.0

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

94196-26-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe