Dtxsid90893307 (C16H10F20O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H10F20O7S/c17-7(18)11(25,26)15(33,34)13(29,30)9(21,22)2-42-5(37)1-4(44(39,40)41)6(38)43-3-10(23,24)14(31,32)16(35,36)12(27,28)8(19)20/h4,7-8H,1-3H2,(H,39,40,41)

InChIKey

SMYCZXRGAHDQNG-UHFFFAOYSA-N

Compound name

1,4-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxy)-1,4-dioxobutane-2-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]+	726.990076	216.8
[M+Na]+	748.972018	219.5
[M-H]-	724.975524	230.0
[M+NH4]+	744.016623	233.7
[M+K]+	764.945958	232.3
[M+H-H2O]+	708.980060	206.5
[M+HCOO]-	770.981001	224.3
[M+CH3COO]-	784.996651	261.9
[M+Na-2H]-	746.957466	213.2
[M]+	725.98225142	216.4
[M]-	725.98334858	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

726.990076

216.8

[M+Na]+

748.972018

219.5

[M-H]-

724.975524

230.0

[M+NH4]+

744.016623

233.7

[M+K]+

764.945958

232.3

[M+H-H2O]+

708.980060

206.5

[M+HCOO]-

770.981001

224.3

[M+CH3COO]-

784.996651

261.9

[M+Na-2H]-

746.957466

213.2

[M]+

725.98225142

216.4

[M]-

725.98334858

216.4

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

Dtxsid90893307

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe