CID 477642

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

Structural Information

Molecular Formula
C16H16N4O
SMILES
CNN1C(=NN(C1=O)CC2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C16H16N4O/c1-17-20-15(14-10-6-3-7-11-14)18-19(16(20)21)12-13-8-4-2-5-9-13/h2-11,17H,12H2,1H3
InChIKey
WHAXMBHYTJRKAJ-UHFFFAOYSA-N
Compound name
2-benzyl-4-(methylamino)-5-phenyl-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

280.13242 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.13970 164.0
[M+Na]+ 303.12164 173.1
[M-H]- 279.12514 170.5
[M+NH4]+ 298.16624 177.1
[M+K]+ 319.09558 167.3
[M+H-H2O]+ 263.12968 153.3
[M+HCOO]- 325.13062 187.2
[M+CH3COO]- 339.14627 175.6
[M+Na-2H]- 301.10709 169.0
[M]+ 280.13187 164.6
[M]- 280.13297 164.6
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.