PubChemLite - Cyclotriazadisulfonamide (C31H39N3O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=CC=C4

InChI

InChI=1S/C31H39N3O4S2/c1-26-11-15-30(16-12-26)39(35,36)33-21-7-19-32(25-29-9-5-4-6-10-29)20-8-22-34(24-28(3)23-33)40(37,38)31-17-13-27(2)14-18-31/h4-6,9-18H,3,7-8,19-25H2,1-2H3

InChIKey

SRJIECKMPIRMJJ-UHFFFAOYSA-N

Compound name

9-benzyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane

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]+	582.24548	232.9
[M+Na]+	604.22742	236.3
[M-H]-	580.23092	237.2
[M+NH4]+	599.27202	229.4
[M+K]+	620.20136	228.7
[M+H-H2O]+	564.23546	225.0
[M+HCOO]-	626.23640	232.5
[M+CH3COO]-	640.25205	244.1
[M+Na-2H]-	602.21287	230.1
[M]+	581.23765	227.3
[M]-	581.23875	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.24548

232.9

[M+Na]+

604.22742

236.3

[M-H]-

580.23092

237.2

[M+NH4]+

599.27202

229.4

[M+K]+

620.20136

228.7

[M+H-H2O]+

564.23546

225.0

[M+HCOO]-

626.23640

232.5

[M+CH3COO]-

640.25205

244.1

[M+Na-2H]-

602.21287

230.1

[M]+

581.23765

227.3

[M]-

581.23875

227.3

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

Cyclotriazadisulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe