CID 208144

31695-89-3

Structural Information

Molecular Formula

C₂₀H₂₂N₂S₂

SMILES

CN1CCN(CC1)C2=CC3=CC=CC=C3SC4=C2C=C(C=C4)SC

InChI

InChI=1S/C20H22N2S2/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/h3-8,13-14H,9-12H2,1-2H3

InChIKey

RBQLVESBHQAXFD-UHFFFAOYSA-N

Compound name

1-methyl-4-(3-methylsulfanylbenzo[b][1]benzothiepin-5-yl)piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 354.12244 Da
Monoisotopic Mass: 4.6
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]+	355.12972	182.6
[M+Na]+	377.11166	188.7
[M-H]-	353.11516	187.8
[M+NH4]+	372.15626	194.9
[M+K]+	393.08560	185.7
[M+H-H2O]+	337.11970	175.1
[M+HCOO]-	399.12064	187.5
[M+CH3COO]-	413.13629	190.6
[M+Na-2H]-	375.09711	183.0
[M]+	354.12189	179.6
[M]-	354.12299	179.6

Literature stripe

literature stripe

Patent stripe

patents stripe