CID 104099

52161-12-3

Structural Information

Molecular Formula

C₁₂H₁₄Cl₂O₃

SMILES

CC(C)(C(=O)OCCCl)OC1=CC=C(C=C1)Cl

InChI

InChI=1S/C12H14Cl2O3/c1-12(2,11(15)16-8-7-13)17-10-5-3-9(14)4-6-10/h3-6H,7-8H2,1-2H3

InChIKey

IUAXUYMFMHJWHL-UHFFFAOYSA-N

Compound name

2-chloroethyl 2-(4-chlorophenoxy)-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 276.032 Da
Monoisotopic Mass: 3.6
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]+	277.039276	156.6
[M+Na]+	299.021218	165.3
[M-H]-	275.024724	159.8
[M+NH4]+	294.065823	174.4
[M+K]+	314.995158	161.0
[M+H-H2O]+	259.029260	152.5
[M+HCOO]-	321.030201	169.0
[M+CH3COO]-	335.045851	195.5
[M+Na-2H]-	297.006666	161.0
[M]+	276.03145142	163.6
[M]-	276.03254858	163.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe