CID 96267

3',4'-dihydroxypropiophenone

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

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

InChI

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

InChIKey

HNWIHBDMOYWCGX-UHFFFAOYSA-N

Compound name

1-(3,4-dihydroxyphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 128
Patents: 166.06299 Da
Monoisotopic Mass: 2.0
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]+	167.07027	132.3
[M+Na]+	189.05221	140.7
[M-H]-	165.05571	134.0
[M+NH4]+	184.09681	151.9
[M+K]+	205.02615	138.5
[M+H-H2O]+	149.06025	127.5
[M+HCOO]-	211.06119	153.8
[M+CH3COO]-	225.07684	174.5
[M+Na-2H]-	187.03766	137.0
[M]+	166.06244	132.3
[M]-	166.06354	132.3

Literature stripe

literature stripe

Patent stripe

patents stripe