CID 479726

Ethyl 2-(5-oxopyridazino[3,4-b][1,5]benzoxazepin-6-yl)acetate

Structural Information

Molecular Formula
C15H13N3O4
SMILES
CCOC(=O)CN1C2=CC=CC=C2OC3=C(C1=O)C=CN=N3
InChI
InChI=1S/C15H13N3O4/c1-2-21-13(19)9-18-11-5-3-4-6-12(11)22-14-10(15(18)20)7-8-16-17-14/h3-8H,2,9H2,1H3
InChIKey
YCELUGRYDYLURW-UHFFFAOYSA-N
Compound name
ethyl 2-(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

299.0906 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.09788 164.1
[M+Na]+ 322.07982 172.8
[M-H]- 298.08332 167.8
[M+NH4]+ 317.12442 175.4
[M+K]+ 338.05376 174.6
[M+H-H2O]+ 282.08786 154.9
[M+HCOO]- 344.08880 179.9
[M+CH3COO]- 358.10445 174.9
[M+Na-2H]- 320.06527 171.5
[M]+ 299.09005 165.9
[M]- 299.09115 165.9
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.