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]+ 326.18630 178.3
[M+Na]+ 348.16824 186.4
[M-H]- 324.17174 181.4
[M+NH4]+ 343.21284 189.1
[M+K]+ 364.14218 185.9
[M+H-H2O]+ 308.17628 168.5
[M+HCOO]- 370.17722 193.1
[M+CH3COO]- 384.19287 187.8
[M+Na-2H]- 346.15369 183.5
[M]+ 325.17847 180.2
[M]- 325.17957 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.