CID 3038743

Noroxyclothepin methanesulfonate

Structural Information

Molecular Formula

C₂₀H₂₃ClN₂OS

SMILES

C1CN(CCN1CCO)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl

InChI

InChI=1S/C20H23ClN2OS/c21-16-5-6-20-17(14-16)18(13-15-3-1-2-4-19(15)25-20)23-9-7-22(8-10-23)11-12-24/h1-6,14,18,24H,7-13H2

InChIKey

PVUHXHTYYBAJFF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 374.12195 Da
Monoisotopic Mass: 3.7
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	185.8
[M+Na]+	397.111168	192.0
[M-H]-	373.114674	189.8
[M+NH4]+	392.155773	197.4
[M+K]+	413.085108	188.7
[M+H-H2O]+	357.119210	177.6
[M+HCOO]-	419.120151	189.1
[M+CH3COO]-	433.135801	193.3
[M+Na-2H]-	395.096616	186.5
[M]+	374.12140142	182.3
[M]-	374.12249858	182.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.