CID 460101

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

Structural Information

Molecular Formula
C17H19N3O2
SMILES
CCCCCN1C2=C(C=C(C=C2)C)OC3=C(C1=O)C=CN=N3
InChI
InChI=1S/C17H19N3O2/c1-3-4-5-10-20-14-7-6-12(2)11-15(14)22-16-13(17(20)21)8-9-18-19-16/h6-9,11H,3-5,10H2,1-2H3
InChIKey
LZWVVHBOYNLYNQ-UHFFFAOYSA-N
Compound name
9-methyl-6-pentylpyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.14774 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.15502 169.4
[M+Na]+ 320.13696 178.4
[M-H]- 296.14046 172.9
[M+NH4]+ 315.18156 181.3
[M+K]+ 336.11090 178.3
[M+H-H2O]+ 280.14500 160.0
[M+HCOO]- 342.14594 184.9
[M+CH3COO]- 356.16159 179.8
[M+Na-2H]- 318.12241 175.7
[M]+ 297.14719 170.8
[M]- 297.14829 170.8
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.