CID 3071659

Brn 4819006

Structural Information

Molecular Formula
C12H8N4O4
SMILES
CN1C2=C(C=N1)C(=O)OC(=N2)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C12H8N4O4/c1-15-10-8(6-13-15)12(17)20-11(14-10)7-4-2-3-5-9(7)16(18)19/h2-6H,1H3
InChIKey
AOLKIVFNDSWHTA-UHFFFAOYSA-N
Compound name
1-methyl-6-(2-nitrophenyl)pyrazolo[3,4-d][1,3]oxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

272.05457 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.06185 155.7
[M+Na]+ 295.04379 167.0
[M-H]- 271.04729 162.0
[M+NH4]+ 290.08839 168.6
[M+K]+ 311.01773 160.0
[M+H-H2O]+ 255.05183 151.1
[M+HCOO]- 317.05277 179.1
[M+CH3COO]- 331.06842 191.3
[M+Na-2H]- 293.02924 165.7
[M]+ 272.05402 159.0
[M]- 272.05512 159.0
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