CID 348581

3-(2,5-dimethyl-phenoxy)-propionic acid

Structural Information

Molecular Formula

C₁₁H₁₄O₃

SMILES

CC1=CC(=C(C=C1)C)OCCC(=O)O

InChI

InChI=1S/C11H14O3/c1-8-3-4-9(2)10(7-8)14-6-5-11(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13)

InChIKey

KDGFRUATQLBSHZ-UHFFFAOYSA-N

Compound name

3-(2,5-dimethylphenoxy)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 13
Patents: 194.0943 Da
Monoisotopic Mass: 2.1
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]+	195.10158	141.8
[M+Na]+	217.08352	153.9
[M+NH4]+	212.12812	149.2
[M+K]+	233.05746	148.3
[M-H]-	193.08702	142.7
[M+Na-2H]-	215.06897	147.2
[M]+	194.09375	143.6
[M]-	194.09485	143.6

Literature stripe

literature stripe

Patent stripe

patents stripe