CID 41122

54549-72-3

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

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

InChI

InChI=1S/C11H14O2/c1-8(12)9-4-6-10(7-5-9)11(2,3)13/h4-7,13H,1-3H3

InChIKey

KWWWFTBWCKTBQI-UHFFFAOYSA-N

Compound name

1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 213
Patents: 178.09938 Da
Monoisotopic Mass: 1.4
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]+	179.10666	139.0
[M+Na]+	201.08860	150.9
[M+NH4]+	196.13320	146.9
[M+K]+	217.06254	145.9
[M-H]-	177.09210	139.9
[M+Na-2H]-	199.07405	145.1
[M]+	178.09883	140.9
[M]-	178.09993	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe