CID 3049054

64359-47-3

Structural Information

Molecular Formula

C₂₀H₂₃ClN₂OS

SMILES

CN1CCN(CC1)C2CC3=CC=CC=C3SC4=CC(=C(C=C24)Cl)OC

InChI

InChI=1S/C20H23ClN2OS/c1-22-7-9-23(10-8-22)17-11-14-5-3-4-6-19(14)25-20-13-18(24-2)16(21)12-15(17)20/h3-6,12-13,17H,7-11H2,1-2H3

InChIKey

GDBBCTDZLPSCIV-UHFFFAOYSA-N

Compound name

1-(3-chloro-2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 374.12195 Da
Monoisotopic Mass: 4.3
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]+	375.129226	186.7
[M+Na]+	397.111168	194.1
[M-H]-	373.114674	192.3
[M+NH4]+	392.155773	199.2
[M+K]+	413.085108	191.6
[M+H-H2O]+	357.119210	178.3
[M+HCOO]-	419.120151	191.3
[M+CH3COO]-	433.135801	195.1
[M+Na-2H]-	395.096616	186.9
[M]+	374.12140142	185.2
[M]-	374.12249858	185.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe