PubChemLite - 3,3'-dithiobis-[1-phenyl-1.lamda.4-benzo[1,2,4]thiadiazine 1-oxide] (C26H16Cl2N4O2S4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)S2(=NC(=NC3=C2C=C(C=C3)Cl)SSC4=NC5=C(C=C(C=C5)Cl)S(=N4)(=O)C6=CC=CC=C6)=O

InChI

InChI=1S/C26H16Cl2N4O2S4/c27-17-11-13-21-23(15-17)37(33,19-7-3-1-4-8-19)31-25(29-21)35-36-26-30-22-14-12-18(28)16-24(22)38(34,32-26)20-9-5-2-6-10-20/h1-16H

InChIKey

SDSXMUKQSXDQHS-UHFFFAOYSA-N

Compound name

9-chloro-4-[(9-chloro-2-oxo-2-phenyl-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaen-4-yl)disulfanyl]-2-phenyl-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide

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]+	614.96058	214.1
[M+Na]+	636.94252	227.7
[M-H]-	612.94602	219.9
[M+NH4]+	631.98712	219.3
[M+K]+	652.91646	216.5
[M+H-H2O]+	596.95056	206.9
[M+HCOO]-	658.95150	205.1
[M+CH3COO]-	672.96715	219.6
[M+Na-2H]-	634.92797	224.3
[M]+	613.95275	219.2
[M]-	613.95385	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.96058

214.1

[M+Na]+

636.94252

227.7

[M-H]-

612.94602

219.9

[M+NH4]+

631.98712

219.3

[M+K]+

652.91646

216.5

[M+H-H2O]+

596.95056

206.9

[M+HCOO]-

658.95150

205.1

[M+CH3COO]-

672.96715

219.6

[M+Na-2H]-

634.92797

224.3

[M]+

613.95275

219.2

[M]-

613.95385

219.2

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

3,3'-dithiobis-[1-phenyl-1.lamda.4-benzo[1,2,4]thiadiazine 1-oxide]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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