CID 16547

2,4-diacetylphloroglucinol

Structural Information

Molecular Formula

C₁₀H₁₀O₅

SMILES

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

InChI

InChI=1S/C10H10O5/c1-4(11)8-6(13)3-7(14)9(5(2)12)10(8)15/h3,13-15H,1-2H3

InChIKey

PIFFQYJYNWXNGE-UHFFFAOYSA-N

Compound name

1-(3-acetyl-2,4,6-trihydroxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 244
References: 981
Patents: 210.05283 Da
Monoisotopic Mass: 1.3
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]+	211.060106	140.2
[M+Na]+	233.042048	149.3
[M-H]-	209.045554	141.0
[M+NH4]+	228.086653	157.5
[M+K]+	249.015988	147.3
[M+H-H2O]+	193.050090	135.5
[M+HCOO]-	255.051031	159.3
[M+CH3COO]-	269.066681	182.3
[M+Na-2H]-	231.027496	141.3
[M]+	210.05228142	141.0
[M]-	210.05337858	141.0

Literature stripe

literature stripe

Patent stripe

patents stripe