Metabolite 3-methoxy-4-hydroxyacetaldehyde

Name

3-methoxy-4-hydroxyacetaldehyde

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

UR4FHW3APJ

CAS number

Not Available

Weight

Average: 166.1739
Monoisotopic: 166.062994186

Chemical Formula

C₉H₁₀O₃

InChI Key

GOQGGGANVKPMNH-UHFFFAOYSA-N

InChI

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

IUPAC Name

2-(4-hydroxy-3-methoxyphenyl)acetaldehyde

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0079-1900000000-e28b59106188528267be
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05ts-0900000000-d71c5d227f7b57bfe46e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-af4aa46e60abd09f7079
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05fr-1900000000-f47a1c8ab1e0b86c6234
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0592-5900000000-9c977830c93880a2bb6f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dl-7900000000-4fde4eba4a66d9ceebf7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fvi-9400000000-f07c6f88efd620088ff5

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	141.0514379	predicted	DarkChem Lite v0.1.0
[M-H]-	140.9012379	predicted	DarkChem Lite v0.1.0
[M-H]-	141.1315379	predicted	DarkChem Lite v0.1.0
[M-H]-	131.9969	predicted	DeepCCS 1.0 (2019)
[M+H]+	141.3958379	predicted	DarkChem Lite v0.1.0
[M+H]+	142.9049379	predicted	DarkChem Lite v0.1.0
[M+H]+	141.5565379	predicted	DarkChem Lite v0.1.0
[M+H]+	135.759	predicted	DeepCCS 1.0 (2019)
[M+Na]+	141.1531379	predicted	DarkChem Lite v0.1.0
[M+Na]+	141.1020379	predicted	DarkChem Lite v0.1.0
[M+Na]+	140.8116379	predicted	DarkChem Lite v0.1.0
[M+Na]+	145.31291	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties