CID 479712

Schembl477936

Structural Information

Molecular Formula
C12H8ClN3O2
SMILES
CC1=CC2=C(C=C1)NC(=O)C3=CC(=NN=C3O2)Cl
InChI
InChI=1S/C12H8ClN3O2/c1-6-2-3-8-9(4-6)18-12-7(11(17)14-8)5-10(13)15-16-12/h2-5H,1H3,(H,14,17)
InChIKey
DKBXEXOVGMXDAV-UHFFFAOYSA-N
Compound name
3-chloro-9-methyl-6H-pyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

261.03052 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.03780 152.9
[M+Na]+ 284.01974 164.9
[M-H]- 260.02324 155.5
[M+NH4]+ 279.06434 166.5
[M+K]+ 299.99368 164.0
[M+H-H2O]+ 244.02778 144.5
[M+HCOO]- 306.02872 164.3
[M+CH3COO]- 320.04437 164.6
[M+Na-2H]- 282.00519 161.1
[M]+ 261.02997 152.9
[M]- 261.03107 152.9
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

patents stripe