CID 5736

Zotepine

Structural Information

Molecular Formula

C₁₈H₁₈ClNOS

SMILES

CN(C)CCOC1=CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl

InChI

InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3

InChIKey

HDOZVRUNCMBHFH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 275
References: 10626
Patents: 331.07977 Da
Monoisotopic Mass: 4.8
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]+	332.087046	173.2
[M+Na]+	354.068988	181.4
[M-H]-	330.072494	180.8
[M+NH4]+	349.113593	190.6
[M+K]+	370.042928	180.7
[M+H-H2O]+	314.077030	168.3
[M+HCOO]-	376.077971	186.4
[M+CH3COO]-	390.093621	184.6
[M+Na-2H]-	352.054436	177.3
[M]+	331.07922142	177.9
[M]-	331.08031858	177.9

Literature stripe

literature stripe

Patent stripe

patents stripe