PubChemLite - Dtxsid801032848 (C11H8F17NO5S2)

Structural Information

Molecular Formula

SMILES

C(CNS(=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)CS(=O)(=O)O

InChI

InChI=1S/C11H8F17NO5S2/c12-4(13,6(16,17)8(20,21)10(24,25)26)5(14,15)7(18,19)9(22,23)11(27,28)36(33,34)29-2-1-3-35(30,31)32/h29H,1-3H2,(H,30,31,32)

InChIKey

HTCMYMUHUBWOPF-UHFFFAOYSA-N

Compound name

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propane-1-sulfonic 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	181.8
[M+Na]+	643.94642	183.1
[M-H]-	619.94992	190.4
[M+NH4]+	638.99102	191.3
[M+K]+	659.92036	193.4
[M+H-H2O]+	603.95446	167.6
[M+HCOO]-	665.95540	199.7
[M+CH3COO]-	679.97105	246.7
[M+Na-2H]-	641.93187	178.9
[M]+	620.95665	184.0
[M]-	620.95775	184.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.96448

181.8

[M+Na]+

643.94642

183.1

[M-H]-

619.94992

190.4

[M+NH4]+

638.99102

191.3

[M+K]+

659.92036

193.4

[M+H-H2O]+

603.95446

167.6

[M+HCOO]-

665.95540

199.7

[M+CH3COO]-

679.97105

246.7

[M+Na-2H]-

641.93187

178.9

[M]+

620.95665

184.0

[M]-

620.95775

184.0

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

Dtxsid801032848

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe