CID 1520267

447410-57-3

Structural Information

Molecular Formula

C₂₁H₂₈N₂O₈S₂

SMILES

COC1=C(C=C(C=C1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)C3=CC(=C(C=C3)OC)OC)OC

InChI

InChI=1S/C21H28N2O8S2/c1-28-18-8-6-16(14-20(18)30-3)32(24,25)22-10-5-11-23(13-12-22)33(26,27)17-7-9-19(29-2)21(15-17)31-4/h6-9,14-15H,5,10-13H2,1-4H3

InChIKey

GJUFPAZNBPFNRI-UHFFFAOYSA-N

Compound name

1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-1,4-diazepane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 92
Patents: 500.12872 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

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]+	501.135996	216.0
[M+Na]+	523.117938	218.5
[M-H]-	499.121444	222.4
[M+NH4]+	518.162543	219.3
[M+K]+	539.091878	221.5
[M+H-H2O]+	483.125980	206.3
[M+HCOO]-	545.126921	220.9
[M+CH3COO]-	559.142571	232.4
[M+Na-2H]-	521.103386	216.0
[M]+	500.12817142	219.4
[M]-	500.12926858	219.4

Literature stripe

literature stripe

Patent stripe

patents stripe