CID 2305049

55108-28-6

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

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

InChI

InChI=1S/C11H12O3/c1-6-4-9(7(2)12)11(14)10(5-6)8(3)13/h4-5,14H,1-3H3

InChIKey

ZZKCEQUZROPKJT-UHFFFAOYSA-N

Compound name

1-(3-acetyl-2-hydroxy-5-methylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 192.07864 Da
Monoisotopic Mass: 1.9
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]+	193.08592	140.6
[M+Na]+	215.06786	152.8
[M+NH4]+	210.11246	147.7
[M+K]+	231.04180	148.2
[M-H]-	191.07136	141.2
[M+Na-2H]-	213.05331	145.3
[M]+	192.07809	142.3
[M]-	192.07919	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe