CID 5746931

Brn 5119840

Structural Information

Molecular Formula
C10H8N6O4
SMILES
CCOC(=O)C(C#N)C1=NC2=C(C(=O)NC(=O)N2)N=N1
InChI
InChI=1S/C10H8N6O4/c1-2-20-9(18)4(3-11)6-12-7-5(15-16-6)8(17)14-10(19)13-7/h4H,2H2,1H3,(H2,12,13,14,16,17,19)
InChIKey
QHGNJLJFLSMZMG-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-2-(6,8-dioxo-5H-pyrimido[4,5-e][1,2,4]triazin-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.0607 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.06798 156.9
[M+Na]+ 299.04992 166.9
[M-H]- 275.05342 151.4
[M+NH4]+ 294.09452 163.9
[M+K]+ 315.02386 162.9
[M+H-H2O]+ 259.05796 140.7
[M+HCOO]- 321.05890 166.9
[M+CH3COO]- 335.07455 204.4
[M+Na-2H]- 297.03537 161.6
[M]+ 276.06015 152.0
[M]- 276.06125 152.0
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

No patent data available for this compound.