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 179.1
[M+Na]+ 370.06390 185.9
[M-H]- 346.06740 185.0
[M+NH4]+ 365.10850 194.7
[M+K]+ 386.03784 180.7
[M+H-H2O]+ 330.07194 178.7
[M+HCOO]- 392.07288 190.5
[M+CH3COO]- 406.08853 206.7
[M+Na-2H]- 368.04935 185.9
[M]+ 347.07413 180.6
[M]- 347.07523 180.6
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.