CID 213846

N-desmethylmetitepine

Structural Information

Molecular Formula
C19H22N2S2
SMILES
CSC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCNCC4
InChI
InChI=1S/C19H22N2S2/c1-22-15-6-7-19-16(13-15)17(21-10-8-20-9-11-21)12-14-4-2-3-5-18(14)23-19/h2-7,13,17,20H,8-12H2,1H3
InChIKey
UQNDJXPUYWDDFP-UHFFFAOYSA-N
Compound name
1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

342.12244 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.12972 175.6
[M+Na]+ 365.11166 187.3
[M+NH4]+ 360.15626 185.0
[M+K]+ 381.08560 176.3
[M-H]- 341.11516 180.5
[M+Na-2H]- 363.09711 181.4
[M]+ 342.12189 179.8
[M]- 342.12299 179.8
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

patents stripe