CID 110189

68400-51-1

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

CCC1=CC=C(C=C1)C(=O)C(C)(C)O

InChI

InChI=1S/C12H16O2/c1-4-9-5-7-10(8-6-9)11(13)12(2,3)14/h5-8,14H,4H2,1-3H3

InChIKey

YLSLKOSQWMRRFG-UHFFFAOYSA-N

Compound name

1-(4-ethylphenyl)-2-hydroxy-2-methylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 192.11504 Da
Monoisotopic Mass: 2.3
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]+	193.12232	142.5
[M+Na]+	215.10426	149.7
[M-H]-	191.10776	145.0
[M+NH4]+	210.14886	161.7
[M+K]+	231.07820	147.5
[M+H-H2O]+	175.11230	137.5
[M+HCOO]-	237.11324	162.8
[M+CH3COO]-	251.12889	183.2
[M+Na-2H]-	213.08971	147.6
[M]+	192.11449	143.2
[M]-	192.11559	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe