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
1
Annotation Hits

0
References

0
Patents

347.07468 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.08196 179.4
[M+Na]+ 370.06390 193.6
[M+NH4]+ 365.10850 189.1
[M+K]+ 386.03784 185.6
[M-H]- 346.06740 184.7
[M+Na-2H]- 368.04935 186.1
[M]+ 347.07413 184.0
[M]- 347.07523 184.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.