CID 2306731

6501-31-1

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

CCC(=O)C1=CC=C(C=C1)OCC(=O)O

InChI

InChI=1S/C11H12O4/c1-2-10(12)8-3-5-9(6-4-8)15-7-11(13)14/h3-6H,2,7H2,1H3,(H,13,14)

InChIKey

FBTYYZZUMRUNGH-UHFFFAOYSA-N

Compound name

2-(4-propanoylphenoxy)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 22
Patents: 208.07356 Da
Monoisotopic Mass: 1.3
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]+	209.08084	143.3
[M+Na]+	231.06278	150.2
[M-H]-	207.06628	145.6
[M+NH4]+	226.10738	161.3
[M+K]+	247.03672	148.8
[M+H-H2O]+	191.07082	137.4
[M+HCOO]-	253.07176	165.0
[M+CH3COO]-	267.08741	184.0
[M+Na-2H]-	229.04823	146.8
[M]+	208.07301	145.5
[M]-	208.07411	145.5

Literature stripe

literature stripe

Patent stripe

patents stripe