CID 3043061

8-(n-butyl)-10-(4-methylpiperazino)dibenzo(b,f)thiepin maleate

Structural Information

Molecular Formula
C23H28N2S
SMILES
CCCCC1=CC2=C(C=C1)SC3=CC=CC=C3C=C2N4CCN(CC4)C
InChI
InChI=1S/C23H28N2S/c1-3-4-7-18-10-11-23-20(16-18)21(25-14-12-24(2)13-15-25)17-19-8-5-6-9-22(19)26-23/h5-6,8-11,16-17H,3-4,7,12-15H2,1-2H3
InChIKey
SEXZKBRLRPJEHF-UHFFFAOYSA-N
Compound name
1-(3-butylbenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.19733 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.20461 189.8
[M+Na]+ 387.18655 195.0
[M-H]- 363.19005 195.2
[M+NH4]+ 382.23115 201.5
[M+K]+ 403.16049 191.8
[M+H-H2O]+ 347.19459 181.0
[M+HCOO]- 409.19553 198.7
[M+CH3COO]- 423.21118 197.5
[M+Na-2H]- 385.17200 190.2
[M]+ 364.19678 186.8
[M]- 364.19788 186.8
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

No patent data available for this compound.