CID 464098

3,8-dichloro-6-(3-cyclohexylpropyl)pyridazino[3,4-b][1,5]benzoxazepin-5-one

Structural Information

Molecular Formula
C20H21Cl2N3O2
SMILES
C1CCC(CC1)CCCN2C3=C(C=CC(=C3)Cl)OC4=NN=C(C=C4C2=O)Cl
InChI
InChI=1S/C20H21Cl2N3O2/c21-14-8-9-17-16(11-14)25(10-4-7-13-5-2-1-3-6-13)20(26)15-12-18(22)23-24-19(15)27-17/h8-9,11-13H,1-7,10H2
InChIKey
UZVKQKCZWIYNTM-UHFFFAOYSA-N
Compound name
3,8-dichloro-6-(3-cyclohexylpropyl)pyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

405.10107 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.10835 192.9
[M+Na]+ 428.09029 202.1
[M-H]- 404.09379 196.8
[M+NH4]+ 423.13489 201.5
[M+K]+ 444.06423 199.5
[M+H-H2O]+ 388.09833 181.2
[M+HCOO]- 450.09927 195.4
[M+CH3COO]- 464.11492 200.5
[M+Na-2H]- 426.07574 194.9
[M]+ 405.10052 192.0
[M]- 405.10162 192.0
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.