CID 3038929

Brn 1976668

Structural Information

Molecular Formula

C₁₃H₁₆O₄

SMILES

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

InChI

InChI=1S/C13H16O4/c1-4-11(14)9-5-7-10(8-6-9)17-13(2,3)12(15)16/h5-8H,4H2,1-3H3,(H,15,16)

InChIKey

DECOEVQNIFPJIC-UHFFFAOYSA-N

Compound name

2-methyl-2-(4-propanoylphenoxy)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 236.10486 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]+	237.11214	151.5
[M+Na]+	259.09408	158.1
[M-H]-	235.09758	153.9
[M+NH4]+	254.13868	168.6
[M+K]+	275.06802	156.8
[M+H-H2O]+	219.10212	146.0
[M+HCOO]-	281.10306	171.1
[M+CH3COO]-	295.11871	190.4
[M+Na-2H]-	257.07953	155.0
[M]+	236.10431	154.1
[M]-	236.10541	154.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe