CID 40175

Alanine, 3-(3,4-dihydroxyphenyl)-n-methyl-, hydrochloride, l-

Structural Information

Molecular Formula

C₁₀H₁₃NO₄

SMILES

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

InChI

InChI=1S/C10H13NO4/c1-11-7(10(14)15)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,11-13H,4H2,1H3,(H,14,15)

InChIKey

QZIWDCLHLOADPK-UHFFFAOYSA-N

Compound name

3-(3,4-dihydroxyphenyl)-2-(methylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 19104
Patents: 211.08446 Da
Monoisotopic Mass: -2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	212.09174	145.0
[M+Na]+	234.07368	151.1
[M-H]-	210.07718	144.9
[M+NH4]+	229.11828	161.3
[M+K]+	250.04762	148.9
[M+H-H2O]+	194.08172	139.3
[M+HCOO]-	256.08266	164.7
[M+CH3COO]-	270.09831	183.4
[M+Na-2H]-	232.05913	147.5
[M]+	211.08391	143.3
[M]-	211.08501	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe