PubChemLite - Dtxsid30881344 (C14H6F17NO5S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1NS(=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)S(=O)(=O)O

InChI

InChI=1S/C14H6F17NO5S2/c15-7(16,9(19,20)11(23,24)13(27,28)29)8(17,18)10(21,22)12(25,26)14(30,31)39(36,37)32-5-1-3-6(4-2-5)38(33,34)35/h1-4,32H,(H,33,34,35)

InChIKey

RIWUZBXYBKWGOT-UHFFFAOYSA-N

Compound name

4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonic 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]+	655.94888	180.9
[M+Na]+	677.93082	184.0
[M-H]-	653.93432	190.0
[M+NH4]+	672.97542	190.9
[M+K]+	693.90476	192.1
[M+H-H2O]+	637.93886	167.8
[M+HCOO]-	699.93980	202.5
[M+CH3COO]-	713.95545	251.4
[M+Na-2H]-	675.91627	178.5
[M]+	654.94105	183.2
[M]-	654.94215	183.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.94888

180.9

[M+Na]+

677.93082

184.0

[M-H]-

653.93432

190.0

[M+NH4]+

672.97542

190.9

[M+K]+

693.90476

192.1

[M+H-H2O]+

637.93886

167.8

[M+HCOO]-

699.93980

202.5

[M+CH3COO]-

713.95545

251.4

[M+Na-2H]-

675.91627

178.5

[M]+

654.94105

183.2

[M]-

654.94215

183.2

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

Dtxsid30881344

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe