CID 387577

Nsc681534

Structural Information

Molecular Formula
C8H8N4O3
SMILES
CC1=CC(=O)N(C1=O)N2C(=NNC2=O)C
InChI
InChI=1S/C8H8N4O3/c1-4-3-6(13)12(7(4)14)11-5(2)9-10-8(11)15/h3H,1-2H3,(H,10,15)
InChIKey
XNKRDTFZEYVPQD-UHFFFAOYSA-N
Compound name
3-methyl-1-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)pyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.05965 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.066926 141.9
[M+Na]+ 231.048868 154.4
[M-H]- 207.052374 144.0
[M+NH4]+ 226.093473 158.8
[M+K]+ 247.022808 151.2
[M+H-H2O]+ 191.056910 134.4
[M+HCOO]- 253.057851 162.6
[M+CH3COO]- 267.073501 183.1
[M+Na-2H]- 229.034316 142.5
[M]+ 208.05910142 143.3
[M]- 208.06019858 143.3
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.