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

281
References

494
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.