Metabolite 3,4-Dihydroxyphenylacetone

Name

3,4-Dihydroxyphenylacetone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

4161KA24ZB

CAS number

Not Available

Weight

Average: 166.1739
Monoisotopic: 166.062994186

Chemical Formula

C₉H₁₀O₃

InChI Key

JQXBETDGCMQLMK-UHFFFAOYSA-N

InChI

InChI=1S/C9H10O3/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5,11-12H,4H2,1H3

IUPAC Name

1-(3,4-dihydroxyphenyl)propan-2-one

SMILES

CC(=O)CC1=CC(O)=C(O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00di-2900000000-044f4ca784536b00397e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01b9-0900000000-a33bdc42aab8e02f1603
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00r2-1900000000-5e23bee4a4fcbed43408
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dj-2900000000-980f33500ff5b34c35b3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-2900000000-685f77d73df9d6c7f3fa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006x-9400000000-fce2244e59dbaae769a7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05nf-9300000000-2c0c732fe6af9c97a684

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	141.3037379	predicted	DarkChem Lite v0.1.0
[M-H]-	141.5914379	predicted	DarkChem Lite v0.1.0
[M-H]-	133.08745	predicted	DeepCCS 1.0 (2019)
[M+H]+	141.8380379	predicted	DarkChem Lite v0.1.0
[M+H]+	141.8529379	predicted	DarkChem Lite v0.1.0
[M+H]+	135.82124	predicted	DeepCCS 1.0 (2019)
[M+Na]+	141.5964379	predicted	DarkChem Lite v0.1.0
[M+Na]+	141.5292379	predicted	DarkChem Lite v0.1.0
[M+Na]+	144.47343	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties