CID 3076552

131924-53-3

Structural Information

Molecular Formula
C12H8N4O4
SMILES
CN1C=C(N=N1)C2=CC(=O)C3=C(O2)C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C12H8N4O4/c1-15-6-9(13-14-15)12-5-10(17)8-4-7(16(18)19)2-3-11(8)20-12/h2-6H,1H3
InChIKey
MHOWTVRJSPVYJD-UHFFFAOYSA-N
Compound name
2-(1-methyltriazol-4-yl)-6-nitrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.05457 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.06185 154.1
[M+Na]+ 295.04379 170.9
[M+NH4]+ 290.08839 160.8
[M+K]+ 311.01773 169.7
[M-H]- 271.04729 159.0
[M+Na-2H]- 293.02924 161.6
[M]+ 272.05402 157.8
[M]- 272.05512 157.8
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.