CID 4106

Methiothepin

Structural Information

Molecular Formula
C20H24N2S2
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC
InChI
InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3
InChIKey
RLJFTICUTYVZDG-UHFFFAOYSA-N
Compound name
1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

528
References

3838
Patents

356.1381 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.14538 181.0
[M+Na]+ 379.12732 193.4
[M+NH4]+ 374.17192 190.6
[M+K]+ 395.10126 181.9
[M-H]- 355.13082 186.4
[M+Na-2H]- 377.11277 186.8
[M]+ 356.13755 185.5
[M]- 356.13865 185.5
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