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]+ 295.15535 169.1
[M+Na]+ 317.13729 178.7
[M-H]- 293.14079 175.9
[M+NH4]+ 312.18189 182.0
[M+K]+ 333.11123 172.7
[M+H-H2O]+ 277.14533 158.5
[M+HCOO]- 339.14627 191.9
[M+CH3COO]- 353.16192 180.7
[M+Na-2H]- 315.12274 172.8
[M]+ 294.14752 170.5
[M]- 294.14862 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.