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

274
References

10804
Patents

331.07977 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.08705 173.2
[M+Na]+ 354.06899 181.4
[M-H]- 330.07249 180.8
[M+NH4]+ 349.11359 190.6
[M+K]+ 370.04293 180.7
[M+H-H2O]+ 314.07703 168.3
[M+HCOO]- 376.07797 186.4
[M+CH3COO]- 390.09362 184.6
[M+Na-2H]- 352.05444 177.3
[M]+ 331.07922 177.9
[M]- 331.08032 177.9
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

patents stripe