CID 12787732

42936-88-9

Structural Information

Molecular Formula

C₁₁H₁₃ClO₃

SMILES

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

InChI

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

InChIKey

GFKKWENTMDBEPJ-UHFFFAOYSA-N

Compound name

2-(4-chloro-2-methylphenoxy)-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 228.05533 Da
Monoisotopic Mass: 3.1
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	145.8
[M+Na]+	251.04455	154.9
[M-H]-	227.04805	148.7
[M+NH4]+	246.08915	164.6
[M+K]+	267.01849	151.7
[M+H-H2O]+	211.05259	141.8
[M+HCOO]-	273.05353	162.0
[M+CH3COO]-	287.06918	187.3
[M+Na-2H]-	249.03000	150.4
[M]+	228.05478	149.9
[M]-	228.05588	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe