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]+ 298.15502 168.7
[M+Na]+ 320.13696 177.4
[M-H]- 296.14046 172.3
[M+NH4]+ 315.18156 180.5
[M+K]+ 336.11090 177.9
[M+H-H2O]+ 280.14500 159.5
[M+HCOO]- 342.14594 183.2
[M+CH3COO]- 356.16159 179.1
[M+Na-2H]- 318.12241 174.1
[M]+ 297.14719 169.5
[M]- 297.14829 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.