CID 135445691

Clozapine n-oxide

Structural Information

Molecular Formula
C18H19ClN4O
SMILES
C[N+]1(CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42)[O-]
InChI
InChI=1S/C18H19ClN4O/c1-23(24)10-8-22(9-11-23)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
InChIKey
OGUCZBIQSYYWEF-UHFFFAOYSA-N
Compound name
3-chloro-6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

280
References

605
Patents

342.12473 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.13201 181.4
[M+Na]+ 365.11395 189.4
[M-H]- 341.11745 182.3
[M+NH4]+ 360.15855 191.9
[M+K]+ 381.08789 180.3
[M+H-H2O]+ 325.12199 173.5
[M+HCOO]- 387.12293 187.3
[M+CH3COO]- 401.13858 199.3
[M+Na-2H]- 363.09940 188.2
[M]+ 342.12418 173.2
[M]- 342.12528 173.2
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