CID 101997599

7-hydroxyclozapine-sulfate

Structural Information

Molecular Formula
C18H19ClN4O4S
SMILES
CN1CCN(CC1)C2=NC3=CC(=C(C=C3NC4=CC=CC=C42)OS(=O)(=O)O)Cl
InChI
InChI=1S/C18H19ClN4O4S/c1-22-6-8-23(9-7-22)18-12-4-2-3-5-14(12)20-16-11-17(27-28(24,25)26)13(19)10-15(16)21-18/h2-5,10-11,20H,6-9H2,1H3,(H,24,25,26)
InChIKey
PBDMYRIOEJQIBI-UHFFFAOYSA-N
Compound name
[3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-2-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

422.08154 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.08882 196.3
[M+Na]+ 445.07076 204.9
[M-H]- 421.07426 198.0
[M+NH4]+ 440.11536 202.9
[M+K]+ 461.04470 203.1
[M+H-H2O]+ 405.07880 186.6
[M+HCOO]- 467.07974 196.9
[M+CH3COO]- 481.09539 202.9
[M+Na-2H]- 443.05621 199.4
[M]+ 422.08099 195.3
[M]- 422.08209 195.3
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.