CID 3043057

8-ethyl-10-piperazino-10,11-dihydrodibenzo(b,f)thiepin maleate

Structural Information

Molecular Formula
C20H24N2S
SMILES
CCC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCNCC4
InChI
InChI=1S/C20H24N2S/c1-2-15-7-8-20-17(13-15)18(22-11-9-21-10-12-22)14-16-5-3-4-6-19(16)23-20/h3-8,13,18,21H,2,9-12,14H2,1H3
InChIKey
KUPKHGJEVXIGEU-UHFFFAOYSA-N
Compound name
1-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.16602 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.17330 177.3
[M+Na]+ 347.15524 181.6
[M-H]- 323.15874 181.2
[M+NH4]+ 342.19984 189.6
[M+K]+ 363.12918 178.3
[M+H-H2O]+ 307.16328 169.2
[M+HCOO]- 369.16422 184.5
[M+CH3COO]- 383.17987 184.9
[M+Na-2H]- 345.14069 178.6
[M]+ 324.16547 170.1
[M]- 324.16657 170.1
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.