CID 5362399

Bemoradan

Structural Information

Molecular Formula
C13H13N3O3
SMILES
CC1CC(=O)NN=C1C2=CC3=C(C=C2)NC(=O)CO3
InChI
InChI=1S/C13H13N3O3/c1-7-4-11(17)15-16-13(7)8-2-3-9-10(5-8)19-6-12(18)14-9/h2-3,5,7H,4,6H2,1H3,(H,14,18)(H,15,17)
InChIKey
XZPGINPFWXLYNW-UHFFFAOYSA-N
Compound name
7-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-4H-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

619
Patents

259.0957 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.10298 159.9
[M+Na]+ 282.08492 173.0
[M+NH4]+ 277.12952 166.1
[M+K]+ 298.05886 167.6
[M-H]- 258.08842 162.4
[M+Na-2H]- 280.07037 163.9
[M]+ 259.09515 162.2
[M]- 259.09625 162.2
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

patents stripe