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

4259
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 183.0
[M+Na]+ 379.12732 188.0
[M-H]- 355.13082 187.7
[M+NH4]+ 374.17192 195.1
[M+K]+ 395.10126 185.2
[M+H-H2O]+ 339.13536 175.4
[M+HCOO]- 401.13630 186.6
[M+CH3COO]- 415.15195 190.4
[M+Na-2H]- 377.11277 182.5
[M]+ 356.13755 178.7
[M]- 356.13865 178.7
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

No patent data available for this compound.