CID 479722

3-chloro-6-isobutyl-8-methoxy-pyridazino[3,4-b][1,5]benzoxazepin-5-one

Structural Information

Molecular Formula
C16H16ClN3O3
SMILES
CC(C)CN1C2=C(C=CC(=C2)OC)OC3=NN=C(C=C3C1=O)Cl
InChI
InChI=1S/C16H16ClN3O3/c1-9(2)8-20-12-6-10(22-3)4-5-13(12)23-15-11(16(20)21)7-14(17)18-19-15/h4-7,9H,8H2,1-3H3
InChIKey
LMIMGKOZGSQHNL-UHFFFAOYSA-N
Compound name
3-chloro-8-methoxy-6-(2-methylpropyl)pyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.088 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.09528 172.3
[M+Na]+ 356.07722 183.4
[M-H]- 332.08072 176.0
[M+NH4]+ 351.12182 183.9
[M+K]+ 372.05116 183.8
[M+H-H2O]+ 316.08526 163.1
[M+HCOO]- 378.08620 183.0
[M+CH3COO]- 392.10185 183.0
[M+Na-2H]- 354.06267 177.3
[M]+ 333.08745 176.4
[M]- 333.08855 176.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.