CID 40175

51912-15-3

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: 20205
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]+	212.091736	145.0
[M+Na]+	234.073678	151.1
[M-H]-	210.077184	144.9
[M+NH4]+	229.118283	161.3
[M+K]+	250.047618	148.9
[M+H-H2O]+	194.081720	139.3
[M+HCOO]-	256.082661	164.7
[M+CH3COO]-	270.098311	183.4
[M+Na-2H]-	232.059126	147.5
[M]+	211.08391142	143.3
[M]-	211.08500858	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe