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
2
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 191.0
[M+Na]+ 431.05514 198.9
[M-H]- 407.05864 191.4
[M+NH4]+ 426.09974 197.3
[M+K]+ 447.02908 196.5
[M+H-H2O]+ 391.06318 181.8
[M+HCOO]- 453.06412 190.7
[M+CH3COO]- 467.07977 197.3
[M+Na-2H]- 429.04059 195.1
[M]+ 408.06537 187.8
[M]- 408.06647 187.8
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.