CID 3055925

Vufb13.752

Structural Information

Molecular Formula
C20H24N2S
SMILES
CC1=CC2=C(C=C1)SC3=CC=CC=C3C(C2)N4CCN(CC4)C
InChI
InChI=1S/C20H24N2S/c1-15-7-8-19-16(13-15)14-18(22-11-9-21(2)10-12-22)17-5-3-4-6-20(17)23-19/h3-8,13,18H,9-12,14H2,1-2H3
InChIKey
HGHTXSGMDKANSQ-UHFFFAOYSA-N
Compound name
1-methyl-4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
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 178.0
[M+Na]+ 347.15524 191.1
[M+NH4]+ 342.19984 187.5
[M+K]+ 363.12918 181.1
[M-H]- 323.15874 183.4
[M+Na-2H]- 345.14069 184.4
[M]+ 324.16547 182.2
[M]- 324.16657 182.2
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.