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 178.2
[M+Na]+ 365.11166 182.6
[M-H]- 341.11516 181.5
[M+NH4]+ 360.15626 189.9
[M+K]+ 381.08560 179.1
[M+H-H2O]+ 325.11970 171.0
[M+HCOO]- 387.12064 180.8
[M+CH3COO]- 401.13629 185.2
[M+Na-2H]- 363.09711 178.6
[M]+ 342.12189 171.7
[M]- 342.12299 171.7
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