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]+ 227.07748 147.4
[M+Na]+ 249.05942 155.5
[M-H]- 225.06292 145.1
[M+NH4]+ 244.10402 161.6
[M+K]+ 265.03336 152.7
[M+H-H2O]+ 209.06746 139.8
[M+HCOO]- 271.06840 166.7
[M+CH3COO]- 285.08405 184.5
[M+Na-2H]- 247.04487 149.4
[M]+ 226.06965 146.8
[M]- 226.07075 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.