CID 361157

Nsc623989

Structural Information

Molecular Formula
C25H28N2O2S
SMILES
C1CN(CC(CN1CC2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C25H28N2O2S/c28-30(29,24-14-8-3-9-15-24)25-20-26(18-22-10-4-1-5-11-22)16-17-27(21-25)19-23-12-6-2-7-13-23/h1-15,25H,16-21H2
InChIKey
SZDFOTCYTLGZIY-UHFFFAOYSA-N
Compound name
6-(benzenesulfonyl)-1,4-dibenzyl-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.18716 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.19444 206.5
[M+Na]+ 443.17638 209.3
[M-H]- 419.17988 215.4
[M+NH4]+ 438.22098 212.5
[M+K]+ 459.15032 207.1
[M+H-H2O]+ 403.18442 195.7
[M+HCOO]- 465.18536 216.7
[M+CH3COO]- 479.20101 212.8
[M+Na-2H]- 441.16183 206.4
[M]+ 420.18661 201.1
[M]- 420.18771 201.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.