CID 141055

Mecoprop methyl ester

Structural Information

Molecular Formula

C₁₁H₁₃ClO₃

SMILES

CC1=C(C=CC(=C1)Cl)OC(C)C(=O)OC

InChI

InChI=1S/C11H13ClO3/c1-7-6-9(12)4-5-10(7)15-8(2)11(13)14-3/h4-6,8H,1-3H3

InChIKey

YWGAULPFWIQKRB-UHFFFAOYSA-N

Compound name

methyl 2-(4-chloro-2-methylphenoxy)propanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1051
Patents: 228.05533 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]+	229.062606	145.4
[M+Na]+	251.044548	154.4
[M-H]-	227.048054	149.5
[M+NH4]+	246.089153	164.9
[M+K]+	267.018488	152.1
[M+H-H2O]+	211.052590	140.7
[M+HCOO]-	273.053531	163.8
[M+CH3COO]-	287.069181	189.7
[M+Na-2H]-	249.029996	148.5
[M]+	228.05478142	151.3
[M]-	228.05587858	151.3

Literature stripe

literature stripe

Patent stripe

patents stripe