CID 40099

51723-70-7

Structural Information

Molecular Formula
C23H31N3O3S2
SMILES
CN(C)S(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)CCCO
InChI
InChI=1S/C23H31N3O3S2/c1-24(2)31(28,29)19-8-9-23-20(17-19)21(16-18-6-3-4-7-22(18)30-23)26-13-11-25(12-14-26)10-5-15-27/h3-4,6-9,17,21,27H,5,10-16H2,1-2H3
InChIKey
FEGYHWFEBNYYAI-UHFFFAOYSA-N
Compound name
5-[4-(3-hydroxypropyl)piperazin-1-yl]-N,N-dimethyl-5,6-dihydrobenzo[b][1]benzothiepine-3-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.1807 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.18798 206.9
[M+Na]+ 484.16992 215.3
[M+NH4]+ 479.21452 213.0
[M+K]+ 500.14386 206.7
[M-H]- 460.17342 209.7
[M+Na-2H]- 482.15537 210.5
[M]+ 461.18015 209.8
[M]- 461.18125 209.8
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.