CID 464112

3,8-dichloro-6-isopentyl-pyridazino[3,4-b][1,5]benzoxazepin-5-one

Structural Information

Molecular Formula
C16H15Cl2N3O2
SMILES
CC(C)CCN1C2=C(C=CC(=C2)Cl)OC3=NN=C(C=C3C1=O)Cl
InChI
InChI=1S/C16H15Cl2N3O2/c1-9(2)5-6-21-12-7-10(17)3-4-13(12)23-15-11(16(21)22)8-14(18)19-20-15/h3-4,7-9H,5-6H2,1-2H3
InChIKey
ONVJMOARTUYCRX-UHFFFAOYSA-N
Compound name
3,8-dichloro-6-(3-methylbutyl)pyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.05414 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.06142 173.7
[M+Na]+ 374.04336 185.9
[M-H]- 350.04686 176.4
[M+NH4]+ 369.08796 185.3
[M+K]+ 390.01730 184.8
[M+H-H2O]+ 334.05140 164.3
[M+HCOO]- 396.05234 179.7
[M+CH3COO]- 410.06799 184.0
[M+Na-2H]- 372.02881 178.1
[M]+ 351.05359 177.4
[M]- 351.05469 177.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.