CID 101997600

N-desmethylclozapine-7-hydroxy-sulfate

Structural Information

Molecular Formula
C17H17ClN4O4S
SMILES
C1CN(CCN1)C2=NC3=CC(=C(C=C3NC4=CC=CC=C42)OS(=O)(=O)O)Cl
InChI
InChI=1S/C17H17ClN4O4S/c18-12-9-14-15(10-16(12)26-27(23,24)25)20-13-4-2-1-3-11(13)17(21-14)22-7-5-19-6-8-22/h1-4,9-10,19-20H,5-8H2,(H,23,24,25)
InChIKey
UHLPXNHIFWZPCR-UHFFFAOYSA-N
Compound name
(3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-2-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.06592 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.07320 190.8
[M+Na]+ 431.05514 201.9
[M+NH4]+ 426.09974 195.6
[M+K]+ 447.02908 195.8
[M-H]- 407.05864 191.0
[M+Na-2H]- 429.04059 194.5
[M]+ 408.06537 193.0
[M]- 408.06647 193.0
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.