CID 479743

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

Structural Information

Molecular Formula
C16H17N3O3
SMILES
CCCCN1C2=C(C=CC(=C2)OC)OC3=C(C1=O)C=CN=N3
InChI
InChI=1S/C16H17N3O3/c1-3-4-9-19-13-10-11(21-2)5-6-14(13)22-15-12(16(19)20)7-8-17-18-15/h5-8,10H,3-4,9H2,1-2H3
InChIKey
HSFMDRWHFCFECT-UHFFFAOYSA-N
Compound name
6-butyl-8-methoxypyridazino[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

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.13426 167.8
[M+Na]+ 322.11620 177.0
[M-H]- 298.11970 171.5
[M+NH4]+ 317.16080 179.5
[M+K]+ 338.09014 177.9
[M+H-H2O]+ 282.12424 158.5
[M+HCOO]- 344.12518 183.8
[M+CH3COO]- 358.14083 178.5
[M+Na-2H]- 320.10165 174.8
[M]+ 299.12643 170.2
[M]- 299.12753 170.2
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.