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: 74
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]+	179.070266	135.6
[M+Na]+	201.052208	143.0
[M-H]-	177.055714	138.1
[M+NH4]+	196.096813	154.9
[M+K]+	217.026148	141.4
[M+H-H2O]+	161.060250	130.2
[M+HCOO]-	223.061191	157.4
[M+CH3COO]-	237.076841	178.9
[M+Na-2H]-	199.037656	139.7
[M]+	178.06244142	136.0
[M]-	178.06353858	136.0

Literature stripe

literature stripe

Patent stripe

patents stripe