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]+ 209.06693 141.9
[M+Na]+ 231.04887 154.4
[M-H]- 207.05237 144.0
[M+NH4]+ 226.09347 158.8
[M+K]+ 247.02281 151.2
[M+H-H2O]+ 191.05691 134.4
[M+HCOO]- 253.05785 162.6
[M+CH3COO]- 267.07350 183.1
[M+Na-2H]- 229.03432 142.5
[M]+ 208.05910 143.3
[M]- 208.06020 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.