CID 477641

2-isobutyl-4-methylamino-5-phenyl-2,4-dihydro-[1,2,4]triazol-3-one

Structural Information

Molecular Formula

C₁₃H₁₈N₄O

SMILES

CC(C)CN1C(=O)N(C(=N1)C2=CC=CC=C2)NC

InChI

InChI=1S/C13H18N4O/c1-10(2)9-16-13(18)17(14-3)12(15-16)11-7-5-4-6-8-11/h4-8,10,14H,9H2,1-3H3

InChIKey

MSIPFCLXGFSBJI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 246.14806 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	247.155336	156.8
[M+Na]+	269.137278	165.7
[M-H]-	245.140784	160.3
[M+NH4]+	264.181883	171.9
[M+K]+	285.111218	162.0
[M+H-H2O]+	229.145320	147.6
[M+HCOO]-	291.146261	178.8
[M+CH3COO]-	305.161911	197.5
[M+Na-2H]-	267.122726	159.9
[M]+	246.14751142	158.4
[M]-	246.14860858	158.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.