PubChemLite - Perfluorododecane ether sulfonate (C12HF25O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12HF25O4S/c13-1(14,3(17,18)5(21,22)7(25,26)9(29,30)31)2(15,16)4(19,20)6(23,24)8(27,28)10(32,33)41-11(34,35)12(36,37)42(38,39)40/h(H,38,39,40)

InChIKey

IUEDGKZDNYOLEI-UHFFFAOYSA-N

Compound name

1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)ethanesulfonic 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]+	716.92688	194.9
[M+Na]+	738.90882	195.9
[M-H]-	714.91232	206.2
[M+NH4]+	733.95342	206.7
[M+K]+	754.88276	210.1
[M+H-H2O]+	698.91686	180.5
[M+HCOO]-	760.91780	212.4
[M+CH3COO]-	774.93345	258.3
[M+Na-2H]-	736.89427	195.2
[M]+	715.91905	195.8
[M]-	715.92015	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

716.92688

194.9

[M+Na]+

738.90882

195.9

[M-H]-

714.91232

206.2

[M+NH4]+

733.95342

206.7

[M+K]+

754.88276

210.1

[M+H-H2O]+

698.91686

180.5

[M+HCOO]-

760.91780

212.4

[M+CH3COO]-

774.93345

258.3

[M+Na-2H]-

736.89427

195.2

[M]+

715.91905

195.8

[M]-

715.92015

195.8

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

Perfluorododecane ether sulfonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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