CID 460099

8-methyl-6-pentyl-pyridazino[3,4-b][1,5]benzoxazepin-5-one

Structural Information

Molecular Formula
C17H19N3O2
SMILES
CCCCCN1C2=C(C=CC(=C2)C)OC3=C(C1=O)C=CN=N3
InChI
InChI=1S/C17H19N3O2/c1-3-4-5-10-20-14-11-12(2)6-7-15(14)22-16-13(17(20)21)8-9-18-19-16/h6-9,11H,3-5,10H2,1-2H3
InChIKey
QUTKURZDDYGWCL-UHFFFAOYSA-N
Compound name
8-methyl-6-pentylpyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.14774 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.155016 169.4
[M+Na]+ 320.136958 178.4
[M-H]- 296.140464 172.9
[M+NH4]+ 315.181563 181.3
[M+K]+ 336.110898 178.3
[M+H-H2O]+ 280.145000 160.0
[M+HCOO]- 342.145941 184.9
[M+CH3COO]- 356.161591 179.8
[M+Na-2H]- 318.122406 175.7
[M]+ 297.14719142 170.8
[M]- 297.14828858 170.8
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.