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]+ 301.121446 168.5
[M+Na]+ 323.103388 176.5
[M-H]- 299.106894 170.8
[M+NH4]+ 318.147993 182.5
[M+K]+ 339.077328 173.3
[M+H-H2O]+ 283.111430 160.3
[M+HCOO]- 345.112371 182.6
[M+CH3COO]- 359.128021 178.1
[M+Na-2H]- 321.088836 175.9
[M]+ 300.11362142 164.6
[M]- 300.11471858 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

literature stripe

Patent stripe

patents stripe