CID 482186

Chembl15911

Structural Information

Molecular Formula
C12H9N3O2
SMILES
C1=CC2=C(N=C1)OC3=C(C=CC(=C3)N)NC2=O
InChI
InChI=1S/C12H9N3O2/c13-7-3-4-9-10(6-7)17-12-8(11(16)15-9)2-1-5-14-12/h1-6H,13H2,(H,15,16)
InChIKey
LXTWWFKWPYKGDZ-UHFFFAOYSA-N
Compound name
9-amino-6H-pyrido[2,3-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

227.06947 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.076746 147.0
[M+Na]+ 250.058688 155.9
[M-H]- 226.062194 150.7
[M+NH4]+ 245.103293 161.5
[M+K]+ 266.032628 156.5
[M+H-H2O]+ 210.066730 139.7
[M+HCOO]- 272.067671 164.5
[M+CH3COO]- 286.083321 158.7
[M+Na-2H]- 248.044136 156.0
[M]+ 227.06892142 142.9
[M]- 227.07001858 142.9
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.