CID 472820

2-benzyl-4-(methylamino)-5-(p-tolyl)-1,2,4-triazol-3-one

Structural Information

Molecular Formula
C17H18N4O
SMILES
CC1=CC=C(C=C1)C2=NN(C(=O)N2NC)CC3=CC=CC=C3
InChI
InChI=1S/C17H18N4O/c1-13-8-10-15(11-9-13)16-19-20(17(22)21(16)18-2)12-14-6-4-3-5-7-14/h3-11,18H,12H2,1-2H3
InChIKey
LNKQQSZGSFBAPE-UHFFFAOYSA-N
Compound name
2-benzyl-4-(methylamino)-5-(4-methylphenyl)-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

294.14807 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.155346 169.1
[M+Na]+ 317.137288 178.7
[M-H]- 293.140794 175.9
[M+NH4]+ 312.181893 182.0
[M+K]+ 333.111228 172.7
[M+H-H2O]+ 277.145330 158.5
[M+HCOO]- 339.146271 191.9
[M+CH3COO]- 353.161921 180.7
[M+Na-2H]- 315.122736 172.8
[M]+ 294.14752142 170.5
[M]- 294.14861858 170.5
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.