CID 464104

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

Structural Information

Molecular Formula
C19H23N3O2
SMILES
CCCCCCCN1C2=C(C=C(C=C2)C)OC3=C(C1=O)C=CN=N3
InChI
InChI=1S/C19H23N3O2/c1-3-4-5-6-7-12-22-16-9-8-14(2)13-17(16)24-18-15(19(22)23)10-11-20-21-18/h8-11,13H,3-7,12H2,1-2H3
InChIKey
DZADGPIEWXAWSJ-UHFFFAOYSA-N
Compound name
6-heptyl-9-methylpyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.17902 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.186296 178.3
[M+Na]+ 348.168238 186.4
[M-H]- 324.171744 181.4
[M+NH4]+ 343.212843 189.1
[M+K]+ 364.142178 185.9
[M+H-H2O]+ 308.176280 168.5
[M+HCOO]- 370.177221 193.1
[M+CH3COO]- 384.192871 187.8
[M+Na-2H]- 346.153686 183.5
[M]+ 325.17847142 180.2
[M]- 325.17956858 180.2
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.