CID 3075243

Benzenebutanamide, alpha,gamma-dioxo-4-methyl-n-4h-1,2,4-triazol-4-yl-

Structural Information

Molecular Formula
C13H12N4O3
SMILES
CC1=CC=C(C=C1)C(=O)CC(=O)C(=O)NN2C=NN=C2
InChI
InChI=1S/C13H12N4O3/c1-9-2-4-10(5-3-9)11(18)6-12(19)13(20)16-17-7-14-15-8-17/h2-5,7-8H,6H2,1H3,(H,16,20)
InChIKey
ZAKIEQVBOSJBKU-UHFFFAOYSA-N
Compound name
4-(4-methylphenyl)-2,4-dioxo-N-(1,2,4-triazol-4-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.09094 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.098216 159.8
[M+Na]+ 295.080158 166.5
[M-H]- 271.083664 163.0
[M+NH4]+ 290.124763 172.8
[M+K]+ 311.054098 164.0
[M+H-H2O]+ 255.088200 150.2
[M+HCOO]- 317.089141 180.7
[M+CH3COO]- 331.104791 198.8
[M+Na-2H]- 293.065606 162.4
[M]+ 272.09039142 160.8
[M]- 272.09148858 160.8
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.