CID 460092

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

Structural Information

Molecular Formula
C17H19N3O2
SMILES
CC1=CC2=C(C=C1)OC3=C(C=CN=N3)C(=O)N2CCC(C)C
InChI
InChI=1S/C17H19N3O2/c1-11(2)7-9-20-14-10-12(3)4-5-15(14)22-16-13(17(20)21)6-8-18-19-16/h4-6,8,10-11H,7,9H2,1-3H3
InChIKey
FJYARMHCFKPHLK-UHFFFAOYSA-N
Compound name
8-methyl-6-(3-methylbutyl)pyridazino[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

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.155016 168.7
[M+Na]+ 320.136958 177.4
[M-H]- 296.140464 172.3
[M+NH4]+ 315.181563 180.5
[M+K]+ 336.110898 177.9
[M+H-H2O]+ 280.145000 159.5
[M+HCOO]- 342.145941 183.2
[M+CH3COO]- 356.161591 179.1
[M+Na-2H]- 318.122406 174.1
[M]+ 297.14719142 169.5
[M]- 297.14828858 169.5
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.