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]+ 298.15502 169.0
[M+Na]+ 320.13696 178.6
[M-H]- 296.14046 173.0
[M+NH4]+ 315.18156 181.2
[M+K]+ 336.11090 179.3
[M+H-H2O]+ 280.14500 160.1
[M+HCOO]- 342.14594 183.5
[M+CH3COO]- 356.16159 179.7
[M+Na-2H]- 318.12241 173.7
[M]+ 297.14719 170.3
[M]- 297.14829 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.