CID 140113

2-(acetoacetyl)phenol

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

CC(=O)CC(=O)C1=CC=CC=C1O

InChI

InChI=1S/C10H10O3/c1-7(11)6-10(13)8-4-2-3-5-9(8)12/h2-5,12H,6H2,1H3

InChIKey

FAIACLOKYTYHSR-UHFFFAOYSA-N

Compound name

1-(2-hydroxyphenyl)butane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 178.06299 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]+	179.07027	137.0
[M+Na]+	201.05221	148.6
[M+NH4]+	196.09681	144.2
[M+K]+	217.02615	143.8
[M-H]-	177.05571	137.4
[M+Na-2H]-	199.03766	142.4
[M]+	178.06244	138.5
[M]-	178.06354	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe