CID 119226

7298-90-0

Structural Information

Molecular Formula

C₉H₁₀ClNO₃

SMILES

C1=CC(=C(C=C1CC(C(=O)O)N)Cl)O

InChI

InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)

InChIKey

ACWBBAGYTKWBCD-UHFFFAOYSA-N

Compound name

2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 134
References: 2476
Patents: 215.03493 Da
Monoisotopic Mass: -1.8
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]+	216.04221	142.8
[M+Na]+	238.02415	150.8
[M-H]-	214.02765	143.8
[M+NH4]+	233.06875	160.6
[M+K]+	253.99809	146.8
[M+H-H2O]+	198.03219	138.6
[M+HCOO]-	260.03313	159.2
[M+CH3COO]-	274.04878	183.8
[M+Na-2H]-	236.00960	145.0
[M]+	215.03438	142.5
[M]-	215.03548	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe