CID 479716

Ethyl 2-(3-chloro-9-methyl-5-oxo-pyridazino[3,4-b][1,5]benzoxazepin-6-yl)acetate

Structural Information

Molecular Formula
C16H14ClN3O4
SMILES
CCOC(=O)CN1C2=C(C=C(C=C2)C)OC3=NN=C(C=C3C1=O)Cl
InChI
InChI=1S/C16H14ClN3O4/c1-3-23-14(21)8-20-11-5-4-9(2)6-12(11)24-15-10(16(20)22)7-13(17)18-19-15/h4-7H,3,8H2,1-2H3
InChIKey
IDZGXNOMKGQVBN-UHFFFAOYSA-N
Compound name
ethyl 2-(3-chloro-9-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

347.0673 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.07458 174.1
[M+Na]+ 370.05652 185.4
[M-H]- 346.06002 178.0
[M+NH4]+ 365.10112 185.1
[M+K]+ 386.03046 186.1
[M+H-H2O]+ 330.06456 164.9
[M+HCOO]- 392.06550 185.3
[M+CH3COO]- 406.08115 184.8
[M+Na-2H]- 368.04197 179.3
[M]+ 347.06675 178.9
[M]- 347.06785 178.9
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.