CID 3088276

117258-23-8

Structural Information

Molecular Formula

C₁₀H₁₁N₃O

SMILES

CC1=CC=C(C=C1)C2=NNC(=O)N2C

InChI

InChI=1S/C10H11N3O/c1-7-3-5-8(6-4-7)9-11-12-10(14)13(9)2/h3-6H,1-2H3,(H,12,14)

InChIKey

MEIWMIJMSLTVRC-UHFFFAOYSA-N

Compound name

4-methyl-3-(4-methylphenyl)-1H-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 8
Patents: 189.09021 Da
Monoisotopic Mass: 1.4
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]+	190.09749	140.6
[M+Na]+	212.07943	154.8
[M+NH4]+	207.12403	147.8
[M+K]+	228.05337	150.4
[M-H]-	188.08293	142.2
[M+Na-2H]-	210.06488	148.1
[M]+	189.08966	142.9
[M]-	189.09076	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe