CID 460094

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

Structural Information

Molecular Formula
C18H20ClN3O2
SMILES
CCCCCCN1C2=C(C=C(C=C2)C)OC3=NN=C(C=C3C1=O)Cl
InChI
InChI=1S/C18H20ClN3O2/c1-3-4-5-6-9-22-14-8-7-12(2)10-15(14)24-17-13(18(22)23)11-16(19)20-21-17/h7-8,10-11H,3-6,9H2,1-2H3
InChIKey
SVRCOIMEXBSFTM-UHFFFAOYSA-N
Compound name
3-chloro-6-hexyl-9-methylpyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.1244 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.13168 179.8
[M+Na]+ 368.11362 190.5
[M-H]- 344.11712 182.9
[M+NH4]+ 363.15822 191.0
[M+K]+ 384.08756 189.1
[M+H-H2O]+ 328.12166 170.0
[M+HCOO]- 390.12260 190.5
[M+CH3COO]- 404.13825 189.7
[M+Na-2H]- 366.09907 184.4
[M]+ 345.12385 183.6
[M]- 345.12495 183.6
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.