Metabolite 3,4-Dimethoxybenzeneacetaldehyde

Name

3,4-Dimethoxybenzeneacetaldehyde

Description

Not Available

Structure

Similar Structures

Synonyms

(3,4-Dimethoxyphenyl)acetaldehyde / 2-(3,4-dimethoxyphenyl)acetaldehyde

UNII

CS521IRB51

CAS number

Not Available

Weight

Average: 180.203
Monoisotopic: 180.078644246

Chemical Formula

C₁₀H₁₂O₃

InChI Key

RIVVYJWUHXMGSK-UHFFFAOYSA-N

InChI

InChI=1S/C10H12O3/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,6-7H,5H2,1-2H3

IUPAC Name

2-(3,4-dimethoxyphenyl)acetaldehyde

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f89-0900000000-15b8231c5b3c99631b66
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0900000000-ff9ee9082ba4af61c3fc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000m-1900000000-7fb1a9a1cd882985036a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01p5-6900000000-253b5d5d11c313f623d7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014l-9100000000-9c3df075a264be93df73
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-6900000000-0da6cb2570cb48cc110a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	146.6590608	predicted	DarkChem Lite v0.1.0
[M-H]-	148.0725608	predicted	DarkChem Lite v0.1.0
[M-H]-	133.05243	predicted	DeepCCS 1.0 (2019)
[M+H]+	147.5226608	predicted	DarkChem Lite v0.1.0
[M+H]+	149.1317608	predicted	DarkChem Lite v0.1.0
[M+H]+	136.87978	predicted	DeepCCS 1.0 (2019)
[M+Na]+	147.2556608	predicted	DarkChem Lite v0.1.0
[M+Na]+	148.3708608	predicted	DarkChem Lite v0.1.0
[M+Na]+	146.19896	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties