Metabolite Alpha-methyldopamine

Name

Alpha-methyldopamine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

XQ9A7WCY2L

CAS number

Not Available

Weight

Average: 167.205
Monoisotopic: 167.094628665

Chemical Formula

C₉H₁₃NO₂

InChI Key

KSRGADMGIRTXAF-UHFFFAOYSA-N

InChI

InChI=1S/C9H13NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4,10H2,1H3

IUPAC Name

4-(2-aminopropyl)benzene-1,2-diol

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-9600000000-9b2858ec367f8b8f743a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uk9-0900000000-a6fae180b859ee73c62a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-7ed7a4da22e2fb1d2c69
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0900000000-8044d813a3ddab65e79d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0089-2900000000-94318282e6786ca717f4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9700000000-9c4573d0b469706e33c3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014j-9200000000-9a969e0f95ce7163931d

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	140.6601449	predicted	DarkChem Lite v0.1.0
[M-H]-	136.04579	predicted	DeepCCS 1.0 (2019)
[M+H]+	141.7519449	predicted	DarkChem Lite v0.1.0
[M+H]+	139.77827	predicted	DeepCCS 1.0 (2019)
[M+Na]+	141.0378449	predicted	DarkChem Lite v0.1.0
[M+Na]+	149.23314	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties