CID 464097

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

Structural Information

Molecular Formula
C19H20ClN3O2
SMILES
CC1=CC2=C(C=C1)N(C(=O)C3=CC(=NN=C3O2)Cl)CC4CCCCC4
InChI
InChI=1S/C19H20ClN3O2/c1-12-7-8-15-16(9-12)25-18-14(10-17(20)21-22-18)19(24)23(15)11-13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3
InChIKey
MKFVUNOIXGWNNY-UHFFFAOYSA-N
Compound name
3-chloro-6-(cyclohexylmethyl)-9-methylpyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.1244 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.13168 184.3
[M+Na]+ 380.11362 193.0
[M-H]- 356.11712 189.5
[M+NH4]+ 375.15822 194.2
[M+K]+ 396.08756 191.2
[M+H-H2O]+ 340.12166 173.2
[M+HCOO]- 402.12260 191.8
[M+CH3COO]- 416.13825 193.0
[M+Na-2H]- 378.09907 187.4
[M]+ 357.12385 182.0
[M]- 357.12495 182.0
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.