CID 3007423

108664-52-4

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₃

SMILES

COC1=CC=C(C=C1)C(=O)C(CO)N2C=NC=N2

InChI

InChI=1S/C12H13N3O3/c1-18-10-4-2-9(3-5-10)12(17)11(6-16)15-8-13-7-14-15/h2-5,7-8,11,16H,6H2,1H3

InChIKey

UKQAHWODPCDXML-UHFFFAOYSA-N

Compound name

3-hydroxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 247.09569 Da
Monoisotopic Mass: 0.8
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]+	248.102966	153.8
[M+Na]+	270.084908	161.1
[M-H]-	246.088414	155.5
[M+NH4]+	265.129513	167.6
[M+K]+	286.058848	158.6
[M+H-H2O]+	230.092950	144.7
[M+HCOO]-	292.093891	173.0
[M+CH3COO]-	306.109541	189.7
[M+Na-2H]-	268.070356	156.9
[M]+	247.09514142	155.3
[M]-	247.09623858	155.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.