PubChemLite - Bisdisulizole disodium (C20H14N4O12S4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3S(=O)(=O)O)S(=O)(=O)O)C4=NC5=C(N4)C=C(C=C5S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C20H14N4O12S4/c25-37(26,27)11-5-13-17(15(7-11)39(31,32)33)23-19(21-13)9-1-2-10(4-3-9)20-22-14-6-12(38(28,29)30)8-16(18(14)24-20)40(34,35)36/h1-8H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)

InChIKey

LYLOSUMZZKYEDT-UHFFFAOYSA-N

Compound name

2-[4-(4,6-disulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid

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]+	630.95638	212.3
[M+Na]+	652.93832	227.4
[M-H]-	628.94182	211.4
[M+NH4]+	647.98292	217.5
[M+K]+	668.91226	214.8
[M+H-H2O]+	612.94636	199.5
[M+HCOO]-	674.94730	219.6
[M+CH3COO]-	688.96295	239.0
[M+Na-2H]-	650.92377	210.1
[M]+	629.94855	238.6
[M]-	629.94965	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.95638

212.3

[M+Na]+

652.93832

227.4

[M-H]-

628.94182

211.4

[M+NH4]+

647.98292

217.5

[M+K]+

668.91226

214.8

[M+H-H2O]+

612.94636

199.5

[M+HCOO]-

674.94730

219.6

[M+CH3COO]-

688.96295

239.0

[M+Na-2H]-

650.92377

210.1

[M]+

629.94855

238.6

[M]-

629.94965

238.6

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

Bisdisulizole disodium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe