PubChemLite - Diucifon (C22H20N6O10S3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)NC(=O)N1)S(=O)(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)NS(=O)(=O)C4=C(NC(=O)NC4=O)C

InChI

InChI=1S/C22H20N6O10S3/c1-11-17(19(29)25-21(31)23-11)40(35,36)27-13-3-7-15(8-4-13)39(33,34)16-9-5-14(6-10-16)28-41(37,38)18-12(2)24-22(32)26-20(18)30/h3-10,27-28H,1-2H3,(H2,23,25,29,31)(H2,24,26,30,32)

InChIKey

DVAIYSZTXVOUQZ-UHFFFAOYSA-N

Compound name

6-methyl-N-[4-[4-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]phenyl]sulfonylphenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide

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]+	625.04758	235.9
[M+Na]+	647.02952	240.9
[M-H]-	623.03302	236.9
[M+NH4]+	642.07412	228.1
[M+K]+	663.00346	230.2
[M+H-H2O]+	607.03756	227.2
[M+HCOO]-	669.03850	233.9
[M+CH3COO]-	683.05415	251.2
[M+Na-2H]-	645.01497	229.8
[M]+	624.03975	234.7
[M]-	624.04085	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.04758

235.9

[M+Na]+

647.02952

240.9

[M-H]-

623.03302

236.9

[M+NH4]+

642.07412

228.1

[M+K]+

663.00346

230.2

[M+H-H2O]+

607.03756

227.2

[M+HCOO]-

669.03850

233.9

[M+CH3COO]-

683.05415

251.2

[M+Na-2H]-

645.01497

229.8

[M]+

624.03975

234.7

[M]-

624.04085

234.7

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

Diucifon

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe