CID 120469

944-91-2

Structural Information

Molecular Formula

C₁₀H₁₁N₃O

SMILES

CN1C(=NN(C1=O)C)C2=CC=CC=C2

InChI

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

InChIKey

XNHJDSQIZMQBFF-UHFFFAOYSA-N

Compound name

2,4-dimethyl-5-phenyl-1,2,4-triazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 189.09021 Da
Monoisotopic Mass: 1.2
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]+	190.097486	138.7
[M+Na]+	212.079428	150.2
[M-H]-	188.082934	142.5
[M+NH4]+	207.124033	156.6
[M+K]+	228.053368	146.8
[M+H-H2O]+	172.087470	130.4
[M+HCOO]-	234.088411	161.6
[M+CH3COO]-	248.104061	182.8
[M+Na-2H]-	210.064876	144.0
[M]+	189.08966142	140.6
[M]-	189.09075858	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe