PubChemLite - Kpflsa_i n=11 (C12HF23O4S)

Structural Information

Molecular Formula

SMILES

C(=O)(C(C(C(C(C(C(C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F

InChI

InChI=1S/C12HF23O4S/c13-1(36)2(14,15)3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)40(37,38)39/h(H,37,38,39)

InChIKey

WFSQHJBCZCWIAG-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12-tricosafluoro-12-oxododecane-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]+	678.93013	193.4
[M+Na]+	700.91207	195.4
[M-H]-	676.91557	205.3
[M+NH4]+	695.95667	206.1
[M+K]+	716.88601	208.9
[M+H-H2O]+	660.92011	179.6
[M+HCOO]-	722.92105	210.1
[M+CH3COO]-	736.93670	254.9
[M+Na-2H]-	698.89752	193.3
[M]+	677.92230	194.5
[M]-	677.92340	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

678.93013

193.4

[M+Na]+

700.91207

195.4

[M-H]-

676.91557

205.3

[M+NH4]+

695.95667

206.1

[M+K]+

716.88601

208.9

[M+H-H2O]+

660.92011

179.6

[M+HCOO]-

722.92105

210.1

[M+CH3COO]-

736.93670

254.9

[M+Na-2H]-

698.89752

193.3

[M]+

677.92230

194.5

[M]-

677.92340

194.5

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

Kpflsa_i n=11

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe