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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.