CID 479753

Ethyl 2-(8,10-dimethyl-5-oxo-pyridazino[3,4-b][1,5]benzoxazepin-6-yl)acetate

Structural Information

Molecular Formula
C17H17N3O4
SMILES
CCOC(=O)CN1C2=CC(=CC(=C2OC3=C(C1=O)C=CN=N3)C)C
InChI
InChI=1S/C17H17N3O4/c1-4-23-14(21)9-20-13-8-10(2)7-11(3)15(13)24-16-12(17(20)22)5-6-18-19-16/h5-8H,4,9H2,1-3H3
InChIKey
KODLMYQYPGRFED-UHFFFAOYSA-N
Compound name
ethyl 2-(8,10-dimethyl-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

327.12192 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.12920 174.1
[M+Na]+ 350.11114 183.5
[M-H]- 326.11464 178.1
[M+NH4]+ 345.15574 184.8
[M+K]+ 366.08508 185.2
[M+H-H2O]+ 310.11918 164.9
[M+HCOO]- 372.12012 189.1
[M+CH3COO]- 386.13577 212.0
[M+Na-2H]- 348.09659 178.9
[M]+ 327.12137 177.3
[M]- 327.12247 177.3
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.