CID 388165

Nsc682729

Structural Information

Molecular Formula
C14H14N4O3
SMILES
C1CC(=O)N(C(=O)C1)N2C(=NNC2=O)CC3=CC=CC=C3
InChI
InChI=1S/C14H14N4O3/c19-12-7-4-8-13(20)18(12)17-11(15-16-14(17)21)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,16,21)
InChIKey
YAZCYEHLEYLIJG-UHFFFAOYSA-N
Compound name
1-(3-benzyl-5-oxo-1H-1,2,4-triazol-4-yl)piperidine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.1066 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.11388 165.6
[M+Na]+ 309.09582 174.1
[M-H]- 285.09932 169.0
[M+NH4]+ 304.14042 176.4
[M+K]+ 325.06976 168.4
[M+H-H2O]+ 269.10386 155.1
[M+HCOO]- 331.10480 181.9
[M+CH3COO]- 345.12045 175.6
[M+Na-2H]- 307.08127 166.6
[M]+ 286.10605 162.4
[M]- 286.10715 162.4
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.