CID 479720

3-chloro-8-methoxy-6-propyl-pyridazino[3,4-b][1,5]benzoxazepin-5-one

Structural Information

Molecular Formula
C15H14ClN3O3
SMILES
CCCN1C2=C(C=CC(=C2)OC)OC3=NN=C(C=C3C1=O)Cl
InChI
InChI=1S/C15H14ClN3O3/c1-3-6-19-11-7-9(21-2)4-5-12(11)22-14-10(15(19)20)8-13(16)17-18-14/h4-5,7-8H,3,6H2,1-2H3
InChIKey
NQKMUEVFWDXCKL-UHFFFAOYSA-N
Compound name
3-chloro-8-methoxy-6-propylpyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.07236 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.07964 168.9
[M+Na]+ 342.06158 180.7
[M-H]- 318.06508 172.7
[M+NH4]+ 337.10618 181.1
[M+K]+ 358.03552 180.8
[M+H-H2O]+ 302.06962 159.6
[M+HCOO]- 364.07056 180.9
[M+CH3COO]- 378.08621 180.1
[M+Na-2H]- 340.04703 175.3
[M]+ 319.07181 173.2
[M]- 319.07291 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.