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

8
Patents

500.12872 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.13600 216.0
[M+Na]+ 523.11794 218.5
[M-H]- 499.12144 222.4
[M+NH4]+ 518.16254 219.3
[M+K]+ 539.09188 221.5
[M+H-H2O]+ 483.12598 206.3
[M+HCOO]- 545.12692 220.9
[M+CH3COO]- 559.14257 232.4
[M+Na-2H]- 521.10339 216.0
[M]+ 500.12817 219.4
[M]- 500.12927 219.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe