CID 464099

3,8-dichloro-6-(cyclohexylmethyl)pyridazino[3,4-b][1,5]benzoxazepin-5-one

Structural Information

Molecular Formula
C18H17Cl2N3O2
SMILES
C1CCC(CC1)CN2C3=C(C=CC(=C3)Cl)OC4=NN=C(C=C4C2=O)Cl
InChI
InChI=1S/C18H17Cl2N3O2/c19-12-6-7-15-14(8-12)23(10-11-4-2-1-3-5-11)18(24)13-9-16(20)21-22-17(13)25-15/h6-9,11H,1-5,10H2
InChIKey
QMQKCDCDLSDYKK-UHFFFAOYSA-N
Compound name
3,8-dichloro-6-(cyclohexylmethyl)pyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

377.0698 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.07708 184.4
[M+Na]+ 400.05902 194.4
[M-H]- 376.06252 188.6
[M+NH4]+ 395.10362 194.1
[M+K]+ 416.03296 192.2
[M+H-H2O]+ 360.06706 173.0
[M+HCOO]- 422.06800 187.6
[M+CH3COO]- 436.08365 192.9
[M+Na-2H]- 398.04447 187.4
[M]+ 377.06925 182.9
[M]- 377.07035 182.9
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.