CID 16076107

Chembl213360

Structural Information

Molecular Formula

C₁₈H₂₁ClO₃

SMILES

C1CCC(C1)C2(CC(=O)CC(=O)O2)CCC3=CC(=CC=C3)Cl

InChI

InChI=1S/C18H21ClO3/c19-15-7-3-4-13(10-15)8-9-18(14-5-1-2-6-14)12-16(20)11-17(21)22-18/h3-4,7,10,14H,1-2,5-6,8-9,11-12H2

InChIKey

ZUUXULKHWCLRHS-UHFFFAOYSA-N

Compound name

6-[2-(3-chlorophenyl)ethyl]-6-cyclopentyloxane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 15
Patents: 320.11792 Da
Monoisotopic Mass: 4.4
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]+	321.12520	175.5
[M+Na]+	343.10714	181.6
[M-H]-	319.11064	184.9
[M+NH4]+	338.15174	192.6
[M+K]+	359.08108	177.1
[M+H-H2O]+	303.11518	168.9
[M+HCOO]-	365.11612	189.0
[M+CH3COO]-	379.13177	202.8
[M+Na-2H]-	341.09259	175.5
[M]+	320.11737	174.1
[M]-	320.11847	174.1

Literature stripe

literature stripe

Patent stripe

patents stripe