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 208.5
[M+Na]+ 484.16992 210.6
[M-H]- 460.17342 212.4
[M+NH4]+ 479.21452 215.6
[M+K]+ 500.14386 209.8
[M+H-H2O]+ 444.17796 200.3
[M+HCOO]- 506.17890 210.3
[M+CH3COO]- 520.19455 213.4
[M+Na-2H]- 482.15537 209.2
[M]+ 461.18015 206.2
[M]- 461.18125 206.2
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.