CID 460090

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

Structural Information

Molecular Formula
C17H18ClN3O2
SMILES
CCCCCN1C2=C(C=CC(=C2)C)OC3=NN=C(C=C3C1=O)Cl
InChI
InChI=1S/C17H18ClN3O2/c1-3-4-5-8-21-13-9-11(2)6-7-14(13)23-16-12(17(21)22)10-15(18)19-20-16/h6-7,9-10H,3-5,8H2,1-2H3
InChIKey
MLQWEFZNSLVWMV-UHFFFAOYSA-N
Compound name
3-chloro-8-methyl-6-pentylpyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.10876 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.11604 175.3
[M+Na]+ 354.09798 186.4
[M-H]- 330.10148 178.6
[M+NH4]+ 349.14258 187.1
[M+K]+ 370.07192 185.3
[M+H-H2O]+ 314.10602 165.7
[M+HCOO]- 376.10696 186.4
[M+CH3COO]- 390.12261 185.7
[M+Na-2H]- 352.08343 180.5
[M]+ 331.10821 178.8
[M]- 331.10931 178.8
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.