CID 479715

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

Structural Information

Molecular Formula
C15H12ClN3O4
SMILES
CCOC(=O)CN1C2=CC=CC=C2OC3=NN=C(C=C3C1=O)Cl
InChI
InChI=1S/C15H12ClN3O4/c1-2-22-13(20)8-19-10-5-3-4-6-11(10)23-14-9(15(19)21)7-12(16)17-18-14/h3-7H,2,8H2,1H3
InChIKey
CHYSCNMEQUBODT-UHFFFAOYSA-N
Compound name
ethyl 2-(3-chloro-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

333.05164 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.05892 169.1
[M+Na]+ 356.04086 180.0
[M-H]- 332.04436 172.8
[M+NH4]+ 351.08546 180.4
[M+K]+ 372.01480 180.7
[M+H-H2O]+ 316.04890 159.9
[M+HCOO]- 378.04984 180.7
[M+CH3COO]- 392.06549 179.9
[M+Na-2H]- 354.02631 175.5
[M]+ 333.05109 173.2
[M]- 333.05219 173.2
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.