CID 210821

1-phenyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine maleate

Structural Information

Molecular Formula
C20H24N2S
SMILES
C1CC(C2=CC=CC=C2SC1)N3CCN(CC3)C4=CC=CC=C4
InChI
InChI=1S/C20H24N2S/c1-2-7-17(8-3-1)21-12-14-22(15-13-21)19-10-6-16-23-20-11-5-4-9-18(19)20/h1-5,7-9,11,19H,6,10,12-16H2
InChIKey
WSSLLLWNXTZPTF-UHFFFAOYSA-N
Compound name
1-phenyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.16602 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.17330 178.9
[M+Na]+ 347.15524 181.7
[M-H]- 323.15874 185.5
[M+NH4]+ 342.19984 190.1
[M+K]+ 363.12918 179.3
[M+H-H2O]+ 307.16328 169.4
[M+HCOO]- 369.16422 187.6
[M+CH3COO]- 383.17987 186.4
[M+Na-2H]- 345.14069 179.3
[M]+ 324.16547 170.2
[M]- 324.16657 170.2
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.