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

5
Annotation Hits: 529
References: 4277
Patents: 356.1381 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	357.145376	183.0
[M+Na]+	379.127318	188.0
[M-H]-	355.130824	187.7
[M+NH4]+	374.171923	195.1
[M+K]+	395.101258	185.2
[M+H-H2O]+	339.135360	175.4
[M+HCOO]-	401.136301	186.6
[M+CH3COO]-	415.151951	190.4
[M+Na-2H]-	377.112766	182.5
[M]+	356.13755142	178.7
[M]-	356.13864858	178.7

Literature stripe

literature stripe

Patent stripe

patents stripe