PubChemLite - Schembl15612418 (C22H14Cl2N2O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C(=C1)Cl)CS(=O)(=O)C2=CC3=C(C=C2)S/C(=C/C4=CC(=C(C=C4)O)[N+](=O)[O-])/C(=O)N3)Cl

InChI

InChI=1S/C22H14Cl2N2O6S2/c23-15-2-1-3-16(24)14(15)11-34(31,32)13-5-7-20-17(10-13)25-22(28)21(33-20)9-12-4-6-19(27)18(8-12)26(29)30/h1-10,27H,11H2,(H,25,28)/b21-9+

InChIKey

DOMBZVXKSRQDOJ-ZVBGSRNCSA-N

Compound name

(2E)-6-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one

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]+	536.97432	211.9
[M+Na]+	558.95626	217.2
[M-H]-	534.95976	217.1
[M+NH4]+	554.00086	216.1
[M+K]+	574.93020	204.7
[M+H-H2O]+	518.96430	209.8
[M+HCOO]-	580.96524	208.7
[M+CH3COO]-	594.98089	228.1
[M+Na-2H]-	556.94171	215.4
[M]+	535.96649	213.4
[M]-	535.96759	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.97432

211.9

[M+Na]+

558.95626

217.2

[M-H]-

534.95976

217.1

[M+NH4]+

554.00086

216.1

[M+K]+

574.93020

204.7

[M+H-H2O]+

518.96430

209.8

[M+HCOO]-

580.96524

208.7

[M+CH3COO]-

594.98089

228.1

[M+Na-2H]-

556.94171

215.4

[M]+

535.96649

213.4

[M]-

535.96759

213.4

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

Schembl15612418

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe