CID 479746

Ethyl 2-(8-methoxy-5-oxo-pyridazino[3,4-b][1,5]benzoxazepin-6-yl)acetate

Structural Information

Molecular Formula
C16H15N3O5
SMILES
CCOC(=O)CN1C2=C(C=CC(=C2)OC)OC3=C(C1=O)C=CN=N3
InChI
InChI=1S/C16H15N3O5/c1-3-23-14(20)9-19-12-8-10(22-2)4-5-13(12)24-15-11(16(19)21)6-7-17-18-15/h4-8H,3,9H2,1-2H3
InChIKey
VCAOVGRAVVTTBN-UHFFFAOYSA-N
Compound name
ethyl 2-(8-methoxy-5-oxopyridazino[3,4-b][1,5]benzoxazepin-6-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.10117 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.10845 171.7
[M+Na]+ 352.09039 180.5
[M-H]- 328.09389 175.5
[M+NH4]+ 347.13499 181.9
[M+K]+ 368.06433 183.0
[M+H-H2O]+ 312.09843 162.2
[M+HCOO]- 374.09937 187.2
[M+CH3COO]- 388.11502 210.1
[M+Na-2H]- 350.07584 177.9
[M]+ 329.10062 175.5
[M]- 329.10172 175.5
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.