CID 464100

3,8-dichloro-6-heptyl-pyridazino[3,4-b][1,5]benzoxazepin-5-one

Structural Information

Molecular Formula
C18H19Cl2N3O2
SMILES
CCCCCCCN1C2=C(C=CC(=C2)Cl)OC3=NN=C(C=C3C1=O)Cl
InChI
InChI=1S/C18H19Cl2N3O2/c1-2-3-4-5-6-9-23-14-10-12(19)7-8-15(14)25-17-13(18(23)24)11-16(20)21-22-17/h7-8,10-11H,2-6,9H2,1H3
InChIKey
QIKKMJUDHUWIPA-UHFFFAOYSA-N
Compound name
3,8-dichloro-6-heptylpyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.08542 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.09270 184.0
[M+Na]+ 402.07464 195.5
[M-H]- 378.07814 186.1
[M+NH4]+ 397.11924 194.5
[M+K]+ 418.04858 193.4
[M+H-H2O]+ 362.08268 173.8
[M+HCOO]- 424.08362 190.0
[M+CH3COO]- 438.09927 193.3
[M+Na-2H]- 400.06009 188.0
[M]+ 379.08487 188.6
[M]- 379.08597 188.6
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.