CID 119226

Monochlorotyrosine

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: 2458
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	143.0
[M+Na]+	238.02415	153.7
[M+NH4]+	233.06875	149.8
[M+K]+	253.99809	149.6
[M-H]-	214.02765	143.3
[M+Na-2H]-	236.00960	147.2
[M]+	215.03438	144.5
[M]-	215.03548	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe