CID 388160

Nsc682724

Structural Information

Molecular Formula
C12H8N4O3
SMILES
C1=CC=C(C=C1)C2=NNC(=O)N2N3C(=O)C=CC3=O
InChI
InChI=1S/C12H8N4O3/c17-9-6-7-10(18)15(9)16-11(13-14-12(16)19)8-4-2-1-3-5-8/h1-7H,(H,14,19)
InChIKey
VCTDFAKGEDXZFO-UHFFFAOYSA-N
Compound name
1-(5-oxo-3-phenyl-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

256.05963 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.06691 153.8
[M+Na]+ 279.04885 165.0
[M-H]- 255.05235 158.9
[M+NH4]+ 274.09345 168.0
[M+K]+ 295.02279 160.1
[M+H-H2O]+ 239.05689 144.6
[M+HCOO]- 301.05783 174.6
[M+CH3COO]- 315.07348 166.2
[M+Na-2H]- 277.03430 155.1
[M]+ 256.05908 153.8
[M]- 256.06018 153.8
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.