CID 70841

N-chloroacetyl-l-tyrosine

Structural Information

Molecular Formula

C₁₁H₁₂ClNO₄

SMILES

C1=CC(=CC=C1CC(C(=O)O)NC(=O)CCl)O

InChI

InChI=1S/C11H12ClNO4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6H2,(H,13,15)(H,16,17)

InChIKey

GDOGSOZOUAVIFX-UHFFFAOYSA-N

Compound name

2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 218
Patents: 257.04547 Da
Monoisotopic Mass: 0.4
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]+	258.05275	153.2
[M+Na]+	280.03469	159.4
[M-H]-	256.03819	154.1
[M+NH4]+	275.07929	169.1
[M+K]+	296.00863	155.7
[M+H-H2O]+	240.04273	148.3
[M+HCOO]-	302.04367	169.1
[M+CH3COO]-	316.05932	190.7
[M+Na-2H]-	278.02014	155.0
[M]+	257.04492	154.3
[M]-	257.04602	154.3

Literature stripe

literature stripe

Patent stripe

patents stripe