CID 460100

6-benzyl-3-chloro-pyridazino[3,4-b][1,5]benzoxazepin-5-one

Structural Information

Molecular Formula
C18H12ClN3O2
SMILES
C1=CC=C(C=C1)CN2C3=CC=CC=C3OC4=NN=C(C=C4C2=O)Cl
InChI
InChI=1S/C18H12ClN3O2/c19-16-10-13-17(21-20-16)24-15-9-5-4-8-14(15)22(18(13)23)11-12-6-2-1-3-7-12/h1-10H,11H2
InChIKey
PFHPESHNKOMPNJ-UHFFFAOYSA-N
Compound name
6-benzyl-3-chloropyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.0618 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.06908 176.8
[M+Na]+ 360.05102 188.1
[M-H]- 336.05452 182.9
[M+NH4]+ 355.09562 187.4
[M+K]+ 376.02496 186.2
[M+H-H2O]+ 320.05906 166.2
[M+HCOO]- 382.06000 188.7
[M+CH3COO]- 396.07565 187.2
[M+Na-2H]- 358.03647 184.1
[M]+ 337.06125 177.8
[M]- 337.06235 177.8
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.