CID 388874

Nsc684067

Structural Information

Molecular Formula
C13H12N4O3
SMILES
C1CC(=O)N(C1=O)N2C(=NNC2=O)CC3=CC=CC=C3
InChI
InChI=1S/C13H12N4O3/c18-11-6-7-12(19)17(11)16-10(14-15-13(16)20)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,20)
InChIKey
PHVMNKOARVNDRG-UHFFFAOYSA-N
Compound name
1-(3-benzyl-5-oxo-1H-1,2,4-triazol-4-yl)pyrrolidine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

272.09094 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.09822 159.8
[M+Na]+ 295.08016 169.4
[M-H]- 271.08366 164.2
[M+NH4]+ 290.12476 173.2
[M+K]+ 311.05410 164.6
[M+H-H2O]+ 255.08820 150.3
[M+HCOO]- 317.08914 178.8
[M+CH3COO]- 331.10479 171.1
[M+Na-2H]- 293.06561 159.5
[M]+ 272.09039 158.6
[M]- 272.09149 158.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.