PubChemLite - Schembl23855457 (C15H16F17N2O4S)

Structural Information

Molecular Formula

SMILES

C[N+](C)(CCCNS(=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)CC(=O)O

InChI

InChI=1S/C15H15F17N2O4S/c1-34(2,6-7(35)36)5-3-4-33-39(37,38)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h33H,3-6H2,1-2H3/p+1

InChIKey

HFVPHRJCTIRZEM-UHFFFAOYSA-O

Compound name

carboxymethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-dimethylazanium

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]+	644.06318	209.2
[M+Na]+	666.04512	212.7
[M-H]-	642.04862	222.4
[M+NH4]+	661.08972	220.3
[M+K]+	682.01906	221.6
[M+H-H2O]+	626.05316	191.1
[M+HCOO]-	688.05410	226.6
[M+CH3COO]-	702.06975	252.3
[M+Na-2H]-	664.03057	204.6
[M]+	643.05535	206.8
[M]-	643.05645	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

644.06318

209.2

[M+Na]+

666.04512

212.7

[M-H]-

642.04862

222.4

[M+NH4]+

661.08972

220.3

[M+K]+

682.01906

221.6

[M+H-H2O]+

626.05316

191.1

[M+HCOO]-

688.05410

226.6

[M+CH3COO]-

702.06975

252.3

[M+Na-2H]-

664.03057

204.6

[M]+

643.05535

206.8

[M]-

643.05645

206.8

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

Schembl23855457

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe