CID 479752

6-isobutyl-8,10-dimethyl-pyridazino[3,4-b][1,5]benzoxazepin-5-one

Structural Information

Molecular Formula
C17H19N3O2
SMILES
CC1=CC(=C2C(=C1)N(C(=O)C3=C(O2)N=NC=C3)CC(C)C)C
InChI
InChI=1S/C17H19N3O2/c1-10(2)9-20-14-8-11(3)7-12(4)15(14)22-16-13(17(20)21)5-6-18-19-16/h5-8,10H,9H2,1-4H3
InChIKey
BVBJHQGCEGJASL-UHFFFAOYSA-N
Compound name
8,10-dimethyl-6-(2-methylpropyl)pyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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 169.0
[M+Na]+ 320.136958 178.6
[M-H]- 296.140464 173.0
[M+NH4]+ 315.181563 181.2
[M+K]+ 336.110898 179.3
[M+H-H2O]+ 280.145000 160.1
[M+HCOO]- 342.145941 183.5
[M+CH3COO]- 356.161591 179.7
[M+Na-2H]- 318.122406 173.7
[M]+ 297.14719142 170.3
[M]- 297.14828858 170.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.