CID 146230

Dcphh

Structural Information

Molecular Formula

C₁₃H₁₄Cl₂O₃

SMILES

C1C(CC(=O)OC1CCC2=C(C=C(C=C2)Cl)Cl)O

InChI

InChI=1S/C13H14Cl2O3/c14-9-3-1-8(12(15)5-9)2-4-11-6-10(16)7-13(17)18-11/h1,3,5,10-11,16H,2,4,6-7H2

InChIKey

CEXNFLNQAGNWPV-UHFFFAOYSA-N

Compound name

6-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxyoxan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 288.032 Da
Monoisotopic Mass: 3.2
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]+	289.03928	160.6
[M+Na]+	311.02122	169.3
[M-H]-	287.02472	165.9
[M+NH4]+	306.06582	176.0
[M+K]+	326.99516	164.4
[M+H-H2O]+	271.02926	155.7
[M+HCOO]-	333.03020	169.8
[M+CH3COO]-	347.04585	195.8
[M+Na-2H]-	309.00667	162.7
[M]+	288.03145	162.4
[M]-	288.03255	162.4

Literature stripe

literature stripe

Patent stripe

patents stripe