CID 12882299

Zotepine s-oxide

Structural Information

Molecular Formula

C₁₈H₁₈ClNO₂S

SMILES

CN(C)CCOC1=CC2=CC=CC=C2S(=O)C3=C1C=C(C=C3)Cl

InChI

InChI=1S/C18H18ClNO2S/c1-20(2)9-10-22-16-11-13-5-3-4-6-17(13)23(21)18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3

InChIKey

GPQLECKPRFIPAC-UHFFFAOYSA-N

Compound name

2-(3-chloro-11-oxobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 347.07468 Da
Monoisotopic Mass: 3.6
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]+	348.081956	176.2
[M+Na]+	370.063898	185.1
[M-H]-	346.067404	184.2
[M+NH4]+	365.108503	193.1
[M+K]+	386.037838	184.9
[M+H-H2O]+	330.071940	171.3
[M+HCOO]-	392.072881	189.7
[M+CH3COO]-	406.088531	187.7
[M+Na-2H]-	368.049346	179.8
[M]+	347.07413142	182.0
[M]-	347.07522858	182.0

Literature stripe

literature stripe

Patent stripe

patents stripe