CID 464096

3-chloro-6-(3-cyclohexylpropyl)-9-methyl-pyridazino[3,4-b][1,5]benzoxazepin-5-one

Structural Information

Molecular Formula
C21H24ClN3O2
SMILES
CC1=CC2=C(C=C1)N(C(=O)C3=CC(=NN=C3O2)Cl)CCCC4CCCCC4
InChI
InChI=1S/C21H24ClN3O2/c1-14-9-10-17-18(12-14)27-20-16(13-19(22)23-24-20)21(26)25(17)11-5-8-15-6-3-2-4-7-15/h9-10,12-13,15H,2-8,11H2,1H3
InChIKey
PYKDBPCSZJOMFL-UHFFFAOYSA-N
Compound name
3-chloro-6-(3-cyclohexylpropyl)-9-methylpyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.1557 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.162976 193.0
[M+Na]+ 408.144918 200.8
[M-H]- 384.148424 197.7
[M+NH4]+ 403.189523 201.7
[M+K]+ 424.118858 198.6
[M+H-H2O]+ 368.152960 181.4
[M+HCOO]- 430.153901 199.8
[M+CH3COO]- 444.169551 200.8
[M+Na-2H]- 406.130366 195.0
[M]+ 385.15515142 191.2
[M]- 385.15624858 191.2
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

No patent data available for this compound.