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]+	716.926876	195.1
[M+Na]+	738.908818	196.2
[M-H]-	714.912324	206.5
[M+NH4]+	733.953423	207.0
[M+K]+	754.882758	210.3
[M+H-H2O]+	698.916860	180.7
[M+HCOO]-	760.917801	212.7
[M+CH3COO]-	774.933451	257.8
[M+Na-2H]-	736.894266	195.4
[M]+	715.91905142	196.0
[M]-	715.92014858	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

716.926876

195.1

[M+Na]+

738.908818

196.2

[M-H]-

714.912324

206.5

[M+NH4]+

733.953423

207.0

[M+K]+

754.882758

210.3

[M+H-H2O]+

698.916860

180.7

[M+HCOO]-

760.917801

212.7

[M+CH3COO]-

774.933451

257.8

[M+Na-2H]-

736.894266

195.4

[M]+

715.91905142

196.0

[M]-

715.92014858

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

Patent stripe