PubChemLite - Schembl20679637 (C20H6F17NO5S)

Structural Information

Molecular Formula

SMILES

C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)OS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C20H6F17NO5S/c21-13(22,15(25,26)17(29,30)19(33,34)35)14(23,24)16(27,28)18(31,32)20(36,37)44(41,42)43-38-11(39)8-5-1-3-7-4-2-6-9(10(7)8)12(38)40/h1-6H

InChIKey

JVIAEJHTCBUELU-UHFFFAOYSA-N

Compound name

(1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

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]+	695.97682	247.8
[M+Na]+	717.95876	256.5
[M-H]-	693.96226	233.1
[M+NH4]+	713.00336	247.4
[M+K]+	733.93270	251.6
[M+H-H2O]+	677.96680	230.2
[M+HCOO]-	739.96774	231.7
[M+CH3COO]-	753.98339	263.6
[M+Na-2H]-	715.94421	253.9
[M]+	694.96899	229.1
[M]-	694.97009	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.97682

247.8

[M+Na]+

717.95876

256.5

[M-H]-

693.96226

233.1

[M+NH4]+

713.00336

247.4

[M+K]+

733.93270

251.6

[M+H-H2O]+

677.96680

230.2

[M+HCOO]-

739.96774

231.7

[M+CH3COO]-

753.98339

263.6

[M+Na-2H]-

715.94421

253.9

[M]+

694.96899

229.1

[M]-

694.97009

229.1

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

Schembl20679637

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe