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
1
Annotation Hits

0
References

3
Patents

347.07468 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.08196 174.5
[M+Na]+ 370.06390 187.8
[M+NH4]+ 365.10850 183.6
[M+K]+ 386.03784 178.5
[M-H]- 346.06740 179.0
[M+Na-2H]- 368.04935 181.1
[M]+ 347.07413 178.7
[M]- 347.07523 178.7
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

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