CID 464106

3-chloro-8-methyl-6-octyl-pyridazino[3,4-b][1,5]benzoxazepin-5-one

Structural Information

Molecular Formula
C20H24ClN3O2
SMILES
CCCCCCCCN1C2=C(C=CC(=C2)C)OC3=NN=C(C=C3C1=O)Cl
InChI
InChI=1S/C20H24ClN3O2/c1-3-4-5-6-7-8-11-24-16-12-14(2)9-10-17(16)26-19-15(20(24)25)13-18(21)22-23-19/h9-10,12-13H,3-8,11H2,1-2H3
InChIKey
FDYTWPXXHHTQFR-UHFFFAOYSA-N
Compound name
3-chloro-8-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

373.1557 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.16298 188.6
[M+Na]+ 396.14492 198.4
[M-H]- 372.14842 191.4
[M+NH4]+ 391.18952 198.7
[M+K]+ 412.11886 196.7
[M+H-H2O]+ 356.15296 178.4
[M+HCOO]- 418.15390 198.7
[M+CH3COO]- 432.16955 197.7
[M+Na-2H]- 394.13037 192.3
[M]+ 373.15515 193.0
[M]- 373.15625 193.0
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.