CID 17603

Mcpa-ethyl

Structural Information

Molecular Formula

C₁₁H₁₃ClO₃

SMILES

CCOC(=O)COC1=C(C=C(C=C1)Cl)C

InChI

InChI=1S/C11H13ClO3/c1-3-14-11(13)7-15-10-5-4-9(12)6-8(10)2/h4-6H,3,7H2,1-2H3

InChIKey

OUYDEKFRLSFDMU-UHFFFAOYSA-N

Compound name

ethyl 2-(4-chloro-2-methylphenoxy)acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 1317
Patents: 228.05533 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]+	229.06261	145.9
[M+Na]+	251.04455	155.1
[M-H]-	227.04805	149.9
[M+NH4]+	246.08915	165.4
[M+K]+	267.01849	152.3
[M+H-H2O]+	211.05259	141.0
[M+HCOO]-	273.05353	165.2
[M+CH3COO]-	287.06918	188.8
[M+Na-2H]-	249.03000	150.1
[M]+	228.05478	152.3
[M]-	228.05588	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe