CID 135465923

Thiomethyl-desmethyl-clozapine

Structural Information

Molecular Formula
C18H20N4S
SMILES
CSC1=CC2=C(C=C1)NC3=CC=CC=C3C(=N2)N4CCNCC4
InChI
InChI=1S/C18H20N4S/c1-23-13-6-7-16-17(12-13)21-18(22-10-8-19-9-11-22)14-4-2-3-5-15(14)20-16/h2-7,12,19-20H,8-11H2,1H3
InChIKey
YZONHEQKRNXWPC-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

324.14087 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.14815 177.4
[M+Na]+ 347.13009 183.8
[M-H]- 323.13359 178.3
[M+NH4]+ 342.17469 186.8
[M+K]+ 363.10403 179.5
[M+H-H2O]+ 307.13813 167.5
[M+HCOO]- 369.13907 182.9
[M+CH3COO]- 383.15472 184.4
[M+Na-2H]- 345.11554 180.3
[M]+ 324.14032 170.3
[M]- 324.14142 170.3
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