CID 3007591

107659-13-2

Structural Information

Molecular Formula

C₁₇H₂₀ClN₃O₂

SMILES

C1CCC(CC1)C(CN2C=NC=N2)(C(=O)C3=CC=C(C=C3)Cl)O

InChI

InChI=1S/C17H20ClN3O2/c18-15-8-6-13(7-9-15)16(22)17(23,10-21-12-19-11-20-21)14-4-2-1-3-5-14/h6-9,11-12,14,23H,1-5,10H2

InChIKey

OLEUIBGXEIXICZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 333.1244 Da
Monoisotopic Mass: 3.5
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]+	334.131676	177.9
[M+Na]+	356.113618	182.5
[M-H]-	332.117124	181.2
[M+NH4]+	351.158223	188.3
[M+K]+	372.087558	176.7
[M+H-H2O]+	316.121660	167.7
[M+HCOO]-	378.122601	186.7
[M+CH3COO]-	392.138251	202.7
[M+Na-2H]-	354.099066	179.0
[M]+	333.12385142	174.9
[M]-	333.12494858	174.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.