CID 3044582

Piperazine, 1-(10,11-dihydro-2-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-methyl-, (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula

C₂₀H₂₄N₂S₂

SMILES

CN1CCN(CC1)C2CC3=C(C=CC(=C3)SC)SC4=CC=CC=C24

InChI

InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-14-15-13-16(23-2)7-8-19(15)24-20-6-4-3-5-17(18)20/h3-8,13,18H,9-12,14H2,1-2H3

InChIKey

OKRSWVRGKPFTBH-UHFFFAOYSA-N

Compound name

1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
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

No patent data available for this compound.