Metabolite 3,4-dihydroxyanisole

Name

3,4-dihydroxyanisole

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 140.138
Monoisotopic: 140.047344118

Chemical Formula

C₇H₈O₃

InChI Key

JXZABYGWFNGNLB-UHFFFAOYSA-N

InChI

InChI=1S/C7H8O3/c1-10-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

IUPAC Name

4-methoxybenzene-1,2-diol

SMILES

COC1=CC=C(O)C(O)=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dl-2900000000-be3222bc246c8aa7bb11
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-7a8a89219065f7f889a9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-007k-9400000000-c1adeb7f43ad28e4ee88
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4u-9500000000-d280765f08b5868633e8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kad-9000000000-c8e15cf1ad85dc0c4fdd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014l-9000000000-1063a7228182a92964b5

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	129.1916843	predicted	DarkChem Lite v0.1.0
[M-H]-	129.0566843	predicted	DarkChem Lite v0.1.0
[M-H]-	126.34618	predicted	DeepCCS 1.0 (2019)
[M+H]+	129.9339843	predicted	DarkChem Lite v0.1.0
[M+H]+	130.4049843	predicted	DarkChem Lite v0.1.0
[M+H]+	130.1764	predicted	DeepCCS 1.0 (2019)
[M+Na]+	129.2249843	predicted	DarkChem Lite v0.1.0
[M+Na]+	129.4818843	predicted	DarkChem Lite v0.1.0
[M+Na]+	139.29848	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties