CID 479745

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

Structural Information

Molecular Formula
C16H17N3O3
SMILES
CC(C)CN1C2=C(C=CC(=C2)OC)OC3=C(C1=O)C=CN=N3
InChI
InChI=1S/C16H17N3O3/c1-10(2)9-19-13-8-11(21-3)4-5-14(13)22-15-12(16(19)20)6-7-17-18-15/h4-8,10H,9H2,1-3H3
InChIKey
ZBLNDXJHLZZFSZ-UHFFFAOYSA-N
Compound name
8-methoxy-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

299.12698 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.13426 167.1
[M+Na]+ 322.11620 176.1
[M-H]- 298.11970 170.9
[M+NH4]+ 317.16080 178.8
[M+K]+ 338.09014 177.5
[M+H-H2O]+ 282.12424 158.0
[M+HCOO]- 344.12518 182.2
[M+CH3COO]- 358.14083 177.8
[M+Na-2H]- 320.10165 173.1
[M]+ 299.12643 169.0
[M]- 299.12753 169.0
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.