CID 199699

Piperazine, 1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, maleate (1:1)

Structural Information

Molecular Formula
C18H20N2S
SMILES
C1CN(CCN1)C2CC3=CC=CC=C3SC4=CC=CC=C24
InChI
InChI=1S/C18H20N2S/c1-3-7-17-14(5-1)13-16(20-11-9-19-10-12-20)15-6-2-4-8-18(15)21-17/h1-8,16,19H,9-13H2
InChIKey
LWBLYEUAPNUGIP-UHFFFAOYSA-N
Compound name
1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

296.1347 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.14198 168.4
[M+Na]+ 319.12392 172.9
[M-H]- 295.12742 172.4
[M+NH4]+ 314.16852 181.6
[M+K]+ 335.09786 169.9
[M+H-H2O]+ 279.13196 160.6
[M+HCOO]- 341.13290 176.5
[M+CH3COO]- 355.14855 176.6
[M+Na-2H]- 317.10937 171.5
[M]+ 296.13415 160.3
[M]- 296.13525 160.3
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

patents stripe