PubChemLite - Me-pfsas(n8) (C12HF25O4S)

Structural Information

Molecular Formula

SMILES

C(C(OC(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)(C(F)(F)F)(C(F)(F)F)F

InChI

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

InChIKey

NSYTYFNRSUUNMQ-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]octane-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]+	716.92688	195.1
[M+Na]+	738.90882	196.2
[M-H]-	714.91232	206.5
[M+NH4]+	733.95342	207.0
[M+K]+	754.88276	210.3
[M+H-H2O]+	698.91686	180.7
[M+HCOO]-	760.91780	212.7
[M+CH3COO]-	774.93345	257.8
[M+Na-2H]-	736.89427	195.4
[M]+	715.91905	196.0
[M]-	715.92015	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

716.92688

195.1

[M+Na]+

738.90882

196.2

[M-H]-

714.91232

206.5

[M+NH4]+

733.95342

207.0

[M+K]+

754.88276

210.3

[M+H-H2O]+

698.91686

180.7

[M+HCOO]-

760.91780

212.7

[M+CH3COO]-

774.93345

257.8

[M+Na-2H]-

736.89427

195.4

[M]+

715.91905

196.0

[M]-

715.92015

196.0

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

Me-pfsas(n8)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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