CID 3038931

Brn 1976748

Structural Information

Molecular Formula

C₁₃H₁₆O₄

SMILES

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

InChI

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

InChIKey

ZIYCTNUEZKJFGI-UHFFFAOYSA-N

Compound name

2-(4-acetyl-3-methylphenoxy)-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
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	152.1
[M+Na]+	259.09408	162.7
[M+NH4]+	254.13868	158.0
[M+K]+	275.06802	159.3
[M-H]-	235.09758	151.4
[M+Na-2H]-	257.07953	156.0
[M]+	236.10431	153.2
[M]-	236.10541	153.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe