PubChemLite - Dtxsid201033381 (C19H6F9NO6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(S2)C4=C(C=C3)C(=O)N(C4=O)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C19H6F9NO6S2/c20-16(21,18(24,25)26)17(22,23)19(27,28)37(33,34)35-29-14(31)8-5-6-9-12(30)7-3-1-2-4-10(7)36-13(9)11(8)15(29)32/h1-6H

InChIKey

KQXSBZNDZLUINT-UHFFFAOYSA-N

Compound name

(1,3,6-trioxothiochromeno[2,3-e]isoindol-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-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]+	579.95658	223.0
[M+Na]+	601.93852	234.8
[M-H]-	577.94202	217.1
[M+NH4]+	596.98312	230.2
[M+K]+	617.91246	228.8
[M+H-H2O]+	561.94656	211.4
[M+HCOO]-	623.94750	217.9
[M+CH3COO]-	637.96315	245.0
[M+Na-2H]-	599.92397	229.6
[M]+	578.94875	222.1
[M]-	578.94985	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.95658

223.0

[M+Na]+

601.93852

234.8

[M-H]-

577.94202

217.1

[M+NH4]+

596.98312

230.2

[M+K]+

617.91246

228.8

[M+H-H2O]+

561.94656

211.4

[M+HCOO]-

623.94750

217.9

[M+CH3COO]-

637.96315

245.0

[M+Na-2H]-

599.92397

229.6

[M]+

578.94875

222.1

[M]-

578.94985

222.1

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

Dtxsid201033381

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe