CID 79856

2',4'-dihydroxypropiophenone

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

CCC(=O)C1=C(C=C(C=C1)O)O

InChI

InChI=1S/C9H10O3/c1-2-8(11)7-4-3-6(10)5-9(7)12/h3-5,10,12H,2H2,1H3

InChIKey

LLBBBYLDTDJMNU-UHFFFAOYSA-N

Compound name

1-(2,4-dihydroxyphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 534
Patents: 166.06299 Da
Monoisotopic Mass: 2.2
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]+	167.070266	132.3
[M+Na]+	189.052208	140.7
[M-H]-	165.055714	134.0
[M+NH4]+	184.096813	151.9
[M+K]+	205.026148	138.5
[M+H-H2O]+	149.060250	127.5
[M+HCOO]-	211.061191	153.8
[M+CH3COO]-	225.076841	174.5
[M+Na-2H]-	187.037656	137.0
[M]+	166.06244142	132.3
[M]-	166.06353858	132.3

Literature stripe

literature stripe

Patent stripe

patents stripe