PubChemLite - 2-(12-chloro-perfluorododecoxy)-perfluoroethanesulfonic acid (C14HClF28O4S)

Structural Information

Molecular Formula

SMILES

C(C(C(C(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(C(OC(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C14HClF28O4S/c15-11(36,37)9(32,33)7(28,29)5(24,25)3(20,21)1(16,17)2(18,19)4(22,23)6(26,27)8(30,31)10(34,35)12(38,39)47-13(40,41)14(42,43)48(44,45)46/h(H,44,45,46)

InChIKey

NXUVKNKDXJQOLG-UHFFFAOYSA-N

Compound name

2-(12-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-tetracosafluorododecoxy)-1,1,2,2-tetrafluoroethanesulfonic 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]+	832.89095	207.6
[M+Na]+	854.87289	208.2
[M-H]-	830.87639	220.5
[M+NH4]+	849.91749	220.3
[M+K]+	870.84683	224.2
[M+H-H2O]+	814.88093	193.2
[M+HCOO]-	876.88187	223.9
[M+CH3COO]-	890.89752	267.5
[M+Na-2H]-	852.85834	209.2
[M]+	831.88312	210.2
[M]-	831.88422	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

832.89095

207.6

[M+Na]+

854.87289

208.2

[M-H]-

830.87639

220.5

[M+NH4]+

849.91749

220.3

[M+K]+

870.84683

224.2

[M+H-H2O]+

814.88093

193.2

[M+HCOO]-

876.88187

223.9

[M+CH3COO]-

890.89752

267.5

[M+Na-2H]-

852.85834

209.2

[M]+

831.88312

210.2

[M]-

831.88422

210.2

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

2-(12-chloro-perfluorododecoxy)-perfluoroethanesulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe