CID 199715

10-(4-ethylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin maleate

Structural Information

Molecular Formula
C20H24N2S
SMILES
CCN1CCN(CC1)C2CC3=CC=CC=C3SC4=CC=CC=C24
InChI
InChI=1S/C20H24N2S/c1-2-21-11-13-22(14-12-21)18-15-16-7-3-5-9-19(16)23-20-10-6-4-8-17(18)20/h3-10,18H,2,11-15H2,1H3
InChIKey
ZKNPIORRPAMLTR-UHFFFAOYSA-N
Compound name
1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.16602 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.17330 177.5
[M+Na]+ 347.15524 182.2
[M-H]- 323.15874 182.7
[M+NH4]+ 342.19984 190.4
[M+K]+ 363.12918 179.6
[M+H-H2O]+ 307.16328 169.0
[M+HCOO]- 369.16422 186.1
[M+CH3COO]- 383.17987 185.7
[M+Na-2H]- 345.14069 179.1
[M]+ 324.16547 171.9
[M]- 324.16657 171.9
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.