CID 136961848

Clozapine metabolite m4

Structural Information

Molecular Formula
C15H15ClN4
SMILES
C1=CC=C2C(=C1)C(=NCCN)NC3=C(N2)C=CC(=C3)Cl
InChI
InChI=1S/C15H15ClN4/c16-10-5-6-13-14(9-10)20-15(18-8-7-17)11-3-1-2-4-12(11)19-13/h1-6,9,19H,7-8,17H2,(H,18,20)
InChIKey
WNEOPUAIBRLQMV-UHFFFAOYSA-N
Compound name
2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]ethanamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

286.0985 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.10578 164.3
[M+Na]+ 309.08772 172.8
[M-H]- 285.09122 166.3
[M+NH4]+ 304.13232 178.6
[M+K]+ 325.06166 169.5
[M+H-H2O]+ 269.09576 156.4
[M+HCOO]- 331.09670 178.1
[M+CH3COO]- 345.11235 174.1
[M+Na-2H]- 307.07317 171.3
[M]+ 286.09795 159.2
[M]- 286.09905 159.2
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