Tetraoxo-dibenzo(d,d')benzo(1,2-b,5,4-b')dithiophene-3,9-disulfonyl dichloride (C18H8Cl2O8S4)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1S(=O)(=O)Cl)S(=O)(=O)C3=CC4=C(C=C23)C5=C(S4(=O)=O)C=C(C=C5)S(=O)(=O)Cl

InChI

InChI=1S/C18H8Cl2O8S4/c19-31(25,26)9-1-3-11-13-7-14-12-4-2-10(32(20,27)28)6-16(12)30(23,24)18(14)8-17(13)29(21,22)15(11)5-9/h1-8H

InChIKey

KTJBQDQRBPDVKU-UHFFFAOYSA-N

Compound name

10,10,14,14-tetraoxo-10lambda6,14lambda6-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-7,17-disulfonyl chloride

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]+	550.855176	225.2
[M+Na]+	572.837118	238.5
[M-H]-	548.840624	230.4
[M+NH4]+	567.881723	242.1
[M+K]+	588.811058	232.5
[M+H-H2O]+	532.845160	228.1
[M+HCOO]-	594.846101	217.8
[M+CH3COO]-	608.861751	232.8
[M+Na-2H]-	570.822566	239.0
[M]+	549.84735142	238.6
[M]-	549.84844858	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.855176

225.2

[M+Na]+

572.837118

238.5

[M-H]-

548.840624

230.4

[M+NH4]+

567.881723

242.1

[M+K]+

588.811058

232.5

[M+H-H2O]+

532.845160

228.1

[M+HCOO]-

594.846101

217.8

[M+CH3COO]-

608.861751

232.8

[M+Na-2H]-

570.822566

239.0

[M]+

549.84735142

238.6

[M]-

549.84844858

238.6

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

Tetraoxo-dibenzo(d,d')benzo(1,2-b,5,4-b')dithiophene-3,9-disulfonyl dichloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe