CID 479718

6-butyl-3-chloro-8-methyl-pyridazino[3,4-b][1,5]benzoxazepin-5-one

Structural Information

Molecular Formula
C16H16ClN3O2
SMILES
CCCCN1C2=C(C=CC(=C2)C)OC3=NN=C(C=C3C1=O)Cl
InChI
InChI=1S/C16H16ClN3O2/c1-3-4-7-20-12-8-10(2)5-6-13(12)22-15-11(16(20)21)9-14(17)18-19-15/h5-6,8-9H,3-4,7H2,1-2H3
InChIKey
ARSRQAUUGCQHRG-UHFFFAOYSA-N
Compound name
6-butyl-3-chloro-8-methylpyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.0931 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.10038 170.8
[M+Na]+ 340.08232 182.4
[M-H]- 316.08582 174.3
[M+NH4]+ 335.12692 183.2
[M+K]+ 356.05626 181.5
[M+H-H2O]+ 300.09036 161.5
[M+HCOO]- 362.09130 182.3
[M+CH3COO]- 376.10695 181.7
[M+Na-2H]- 338.06777 176.6
[M]+ 317.09255 174.0
[M]- 317.09365 174.0
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.