PubChemLite - Ns00011429 (C15H8F17NO5S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)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)S(=O)(=O)O

InChI

InChI=1S/C15H8F17NO5S2/c16-8(17,10(20,21)12(24,25)14(28,29)30)9(18,19)11(22,23)13(26,27)15(31,32)40(37,38)33-5-6-3-1-2-4-7(6)39(34,35)36/h1-4,33H,5H2,(H,34,35,36)

InChIKey

IOKDOGCZVWDSDA-UHFFFAOYSA-N

Compound name

2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)methyl]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]+	669.96448	184.4
[M+Na]+	691.94642	187.3
[M-H]-	667.94992	193.3
[M+NH4]+	686.99102	194.4
[M+K]+	707.92036	195.8
[M+H-H2O]+	651.95446	171.2
[M+HCOO]-	713.95540	205.7
[M+CH3COO]-	727.97105	253.7
[M+Na-2H]-	689.93187	181.6
[M]+	668.95665	186.7
[M]-	668.95775	186.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.96448

184.4

[M+Na]+

691.94642

187.3

[M-H]-

667.94992

193.3

[M+NH4]+

686.99102

194.4

[M+K]+

707.92036

195.8

[M+H-H2O]+

651.95446

171.2

[M+HCOO]-

713.95540

205.7

[M+CH3COO]-

727.97105

253.7

[M+Na-2H]-

689.93187

181.6

[M]+

668.95665

186.7

[M]-

668.95775

186.7

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

Ns00011429

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe