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]+ 386.16298 193.0
[M+Na]+ 408.14492 200.8
[M-H]- 384.14842 197.7
[M+NH4]+ 403.18952 201.7
[M+K]+ 424.11886 198.6
[M+H-H2O]+ 368.15296 181.4
[M+HCOO]- 430.15390 199.8
[M+CH3COO]- 444.16955 200.8
[M+Na-2H]- 406.13037 195.0
[M]+ 385.15515 191.2
[M]- 385.15625 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.