PubChemLite - 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]+	621.96448	187.7
[M+Na]+	643.94642	190.3
[M-H]-	619.94992	197.9
[M+NH4]+	638.99102	200.2
[M+K]+	659.92036	200.8
[M+H-H2O]+	603.95446	174.9
[M+HCOO]-	665.95540	204.9
[M+CH3COO]-	679.97105	249.1
[M+Na-2H]-	641.93187	185.4
[M]+	620.95665	191.0
[M]-	620.95775	191.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.96448

187.7

[M+Na]+

643.94642

190.3

[M-H]-

619.94992

197.9

[M+NH4]+

638.99102

200.2

[M+K]+

659.92036

200.8

[M+H-H2O]+

603.95446

174.9

[M+HCOO]-

665.95540

204.9

[M+CH3COO]-

679.97105

249.1

[M+Na-2H]-

641.93187

185.4

[M]+

620.95665

191.0

[M]-

620.95775

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