CID 482185

Chembl15591

Structural Information

Molecular Formula
C12H10N4O2
SMILES
C1=CC2=C(C=C1N)NC(=O)C3=C(O2)N=CC(=C3)N
InChI
InChI=1S/C12H10N4O2/c13-6-1-2-10-9(4-6)16-11(17)8-3-7(14)5-15-12(8)18-10/h1-5H,13-14H2,(H,16,17)
InChIKey
XMUOJOLWFHCHLS-UHFFFAOYSA-N
Compound name
3,8-diamino-6H-pyrido[2,3-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

242.08037 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.08765 152.9
[M+Na]+ 265.06959 162.0
[M-H]- 241.07309 156.6
[M+NH4]+ 260.11419 166.6
[M+K]+ 281.04353 162.7
[M+H-H2O]+ 225.07763 145.2
[M+HCOO]- 287.07857 170.8
[M+CH3COO]- 301.09422 164.1
[M+Na-2H]- 263.05504 160.7
[M]+ 242.07982 147.8
[M]- 242.08092 147.8
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.