CID 464107

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

Structural Information

Molecular Formula
C21H27N3O2
SMILES
CCCCCCCCCN1C2=C(C=C(C=C2)C)OC3=C(C1=O)C=CN=N3
InChI
InChI=1S/C21H27N3O2/c1-3-4-5-6-7-8-9-14-24-18-11-10-16(2)15-19(18)26-20-17(21(24)25)12-13-22-23-20/h10-13,15H,3-9,14H2,1-2H3
InChIKey
AOYAAJSXTCUJBO-UHFFFAOYSA-N
Compound name
9-methyl-6-nonylpyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.21033 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.21761 187.1
[M+Na]+ 376.19955 194.3
[M-H]- 352.20305 189.8
[M+NH4]+ 371.24415 196.8
[M+K]+ 392.17349 193.4
[M+H-H2O]+ 336.20759 176.9
[M+HCOO]- 398.20853 201.2
[M+CH3COO]- 412.22418 218.2
[M+Na-2H]- 374.18500 191.3
[M]+ 353.20978 189.6
[M]- 353.21088 189.6
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.