PubChemLite - Schembl2895491 (C13H12F17NO5S2)

Structural Information

Molecular Formula

SMILES

CCN(CCCS(=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/C13H12F17NO5S2/c1-2-31(4-3-5-37(32,33)34)38(35,36)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h2-5H2,1H3,(H,32,33,34)

InChIKey

MZTFMYCWSMOEGV-UHFFFAOYSA-N

Compound name

3-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]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]+	649.99578	194.9
[M+Na]+	671.97772	197.1
[M-H]-	647.98122	204.6
[M+NH4]+	667.02232	207.3
[M+K]+	687.95166	208.3
[M+H-H2O]+	631.98576	181.8
[M+HCOO]-	693.98670	211.3
[M+CH3COO]-	708.00235	253.6
[M+Na-2H]-	669.96317	191.7
[M]+	648.98795	198.0
[M]-	648.98905	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.99578

194.9

[M+Na]+

671.97772

197.1

[M-H]-

647.98122

204.6

[M+NH4]+

667.02232

207.3

[M+K]+

687.95166

208.3

[M+H-H2O]+

631.98576

181.8

[M+HCOO]-

693.98670

211.3

[M+CH3COO]-

708.00235

253.6

[M+Na-2H]-

669.96317

191.7

[M]+

648.98795

198.0

[M]-

648.98905

198.0

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

Schembl2895491

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe