CID 13309858

Zotepine n-oxide

Structural Information

Molecular Formula

C₁₈H₁₈ClNO₂S

SMILES

C[N+](C)(CCOC1=CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl)[O-]

InChI

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

InChIKey

IZIOJMRQCYPVQW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 347.07468 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]+	348.081956	179.1
[M+Na]+	370.063898	185.9
[M-H]-	346.067404	185.0
[M+NH4]+	365.108503	194.7
[M+K]+	386.037838	180.7
[M+H-H2O]+	330.071940	178.7
[M+HCOO]-	392.072881	190.5
[M+CH3COO]-	406.088531	206.7
[M+Na-2H]-	368.049346	185.9
[M]+	347.07413142	180.6
[M]-	347.07522858	180.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.