CID 464103

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

Structural Information

Molecular Formula
C20H25N3O2
SMILES
CCCCCCCCN1C2=C(C=C(C=C2)C)OC3=C(C1=O)C=CN=N3
InChI
InChI=1S/C20H25N3O2/c1-3-4-5-6-7-8-13-23-17-10-9-15(2)14-18(17)25-19-16(20(23)24)11-12-21-22-19/h9-12,14H,3-8,13H2,1-2H3
InChIKey
OBUKJOZTNITBHA-UHFFFAOYSA-N
Compound name
9-methyl-6-octylpyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.19467 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.20195 182.7
[M+Na]+ 362.18389 190.4
[M-H]- 338.18739 185.6
[M+NH4]+ 357.22849 192.9
[M+K]+ 378.15783 189.6
[M+H-H2O]+ 322.19193 172.7
[M+HCOO]- 384.19287 197.1
[M+CH3COO]- 398.20852 191.8
[M+Na-2H]- 360.16934 187.4
[M]+ 339.19412 184.9
[M]- 339.19522 184.9
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.