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	152.5
[M+Na]+	259.09408	162.7
[M+NH4]+	254.13868	158.4
[M+K]+	275.06802	159.0
[M-H]-	235.09758	151.7
[M+Na-2H]-	257.07953	156.6
[M]+	236.10431	153.5
[M]-	236.10541	153.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe