CID 479735

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

Structural Information

Molecular Formula
C16H15N3O4
SMILES
CCOC(=O)CN1C2=C(C=CC(=C2)C)OC3=C(C1=O)C=CN=N3
InChI
InChI=1S/C16H15N3O4/c1-3-22-14(20)9-19-12-8-10(2)4-5-13(12)23-15-11(16(19)21)6-7-17-18-15/h4-8H,3,9H2,1-2H3
InChIKey
YAKSWZSQNJSBRI-UHFFFAOYSA-N
Compound name
ethyl 2-(8-methyl-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

313.10626 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.11354 169.1
[M+Na]+ 336.09548 178.2
[M-H]- 312.09898 173.0
[M+NH4]+ 331.14008 180.2
[M+K]+ 352.06942 180.0
[M+H-H2O]+ 296.10352 159.9
[M+HCOO]- 358.10446 184.5
[M+CH3COO]- 372.12011 179.7
[M+Na-2H]- 334.08093 175.2
[M]+ 313.10571 171.6
[M]- 313.10681 171.6
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.