CID 18086

2971-38-2

Structural Information

Molecular Formula

C₁₂H₁₁Cl₃O₃

SMILES

C1=CC(=C(C=C1Cl)Cl)OCC(=O)OCC=CCCl

InChI

InChI=1S/C12H11Cl3O3/c13-5-1-2-6-17-12(16)8-18-11-4-3-9(14)7-10(11)15/h1-4,7H,5-6,8H2

InChIKey

NEVMZYLKPFGDJB-UHFFFAOYSA-N

Compound name

4-chlorobut-2-enyl 2-(2,4-dichlorophenoxy)acetate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 10
Patents: 307.9774 Da
Monoisotopic Mass: 4.0
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]+	308.98468	160.4
[M+Na]+	330.96662	169.8
[M-H]-	306.97012	162.3
[M+NH4]+	326.01122	177.0
[M+K]+	346.94056	163.7
[M+H-H2O]+	290.97466	156.8
[M+HCOO]-	352.97560	169.1
[M+CH3COO]-	366.99125	199.9
[M+Na-2H]-	328.95207	162.3
[M]+	307.97685	167.3
[M]-	307.97795	167.3

Literature stripe

literature stripe

Patent stripe

patents stripe