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]+ 273.09822 159.8
[M+Na]+ 295.08016 166.5
[M-H]- 271.08366 163.0
[M+NH4]+ 290.12476 172.8
[M+K]+ 311.05410 164.0
[M+H-H2O]+ 255.08820 150.2
[M+HCOO]- 317.08914 180.7
[M+CH3COO]- 331.10479 198.8
[M+Na-2H]- 293.06561 162.4
[M]+ 272.09039 160.8
[M]- 272.09149 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.