CID 5469085

Nsc682726

Structural Information

Molecular Formula
C8H10N4O4
SMILES
CCC1=NNC(=O)N1NC(=O)/C=C\C(=O)O
InChI
InChI=1S/C8H10N4O4/c1-2-5-9-10-8(16)12(5)11-6(13)3-4-7(14)15/h3-4H,2H2,1H3,(H,10,16)(H,11,13)(H,14,15)/b4-3-
InChIKey
IXPTXGARLGYSIP-ARJAWSKDSA-N
Compound name
(Z)-4-[(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)amino]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.0702 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.077476 147.4
[M+Na]+ 249.059418 155.5
[M-H]- 225.062924 145.1
[M+NH4]+ 244.104023 161.6
[M+K]+ 265.033358 152.7
[M+H-H2O]+ 209.067460 139.8
[M+HCOO]- 271.068401 166.7
[M+CH3COO]- 285.084051 184.5
[M+Na-2H]- 247.044866 149.4
[M]+ 226.06965142 146.8
[M]- 226.07074858 146.8
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.