CID 135524869

Clozapine metabolite m3

Structural Information

Molecular Formula
C16H17ClN4
SMILES
CNCCN=C1C2=CC=CC=C2NC3=C(N1)C=C(C=C3)Cl
InChI
InChI=1S/C16H17ClN4/c1-18-8-9-19-16-12-4-2-3-5-13(12)20-14-7-6-11(17)10-15(14)21-16/h2-7,10,18,20H,8-9H2,1H3,(H,19,21)
InChIKey
YJJYKPCAQDDSGZ-UHFFFAOYSA-N
Compound name
2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-methylethanamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

24
Patents

300.11417 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.12145 168.5
[M+Na]+ 323.10339 176.5
[M-H]- 299.10689 170.8
[M+NH4]+ 318.14799 182.5
[M+K]+ 339.07733 173.3
[M+H-H2O]+ 283.11143 160.3
[M+HCOO]- 345.11237 182.6
[M+CH3COO]- 359.12802 178.1
[M+Na-2H]- 321.08884 175.9
[M]+ 300.11362 164.6
[M]- 300.11472 164.6
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.