CID 460097

3-chloro-6-pentyl-pyridazino[3,4-b][1,5]benzoxazepin-5-one

Structural Information

Molecular Formula
C16H16ClN3O2
SMILES
CCCCCN1C2=CC=CC=C2OC3=NN=C(C=C3C1=O)Cl
InChI
InChI=1S/C16H16ClN3O2/c1-2-3-6-9-20-12-7-4-5-8-13(12)22-15-11(16(20)21)10-14(17)18-19-15/h4-5,7-8,10H,2-3,6,9H2,1H3
InChIKey
SFOULXCUHIUDSE-UHFFFAOYSA-N
Compound name
3-chloro-6-pentylpyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.0931 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.10038 170.2
[M+Na]+ 340.08232 180.9
[M-H]- 316.08582 173.3
[M+NH4]+ 335.12692 182.2
[M+K]+ 356.05626 179.8
[M+H-H2O]+ 300.09036 160.6
[M+HCOO]- 362.09130 181.7
[M+CH3COO]- 376.10695 180.7
[M+Na-2H]- 338.06777 176.7
[M]+ 317.09255 173.0
[M]- 317.09365 173.0
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.