CID 3007586

107659-04-1

Structural Information

Molecular Formula

C₁₆H₂₀ClN₃O₂

SMILES

CCCCCC(CN1C=NC=N1)(C(=O)C2=CC=C(C=C2)Cl)O

InChI

InChI=1S/C16H20ClN3O2/c1-2-3-4-9-16(22,10-20-12-18-11-19-20)15(21)13-5-7-14(17)8-6-13/h5-8,11-12,22H,2-4,9-10H2,1H3

InChIKey

WAUPCDWFAMWPFD-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-2-hydroxy-2-(1,2,4-triazol-1-ylmethyl)heptan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 321.1244 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]+	322.131676	175.8
[M+Na]+	344.113618	182.7
[M-H]-	320.117124	176.8
[M+NH4]+	339.158223	187.7
[M+K]+	360.087558	177.1
[M+H-H2O]+	304.121660	166.7
[M+HCOO]-	366.122601	188.0
[M+CH3COO]-	380.138251	202.6
[M+Na-2H]-	342.099066	178.2
[M]+	321.12385142	179.2
[M]-	321.12494858	179.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.