CID 98109

Dl-phenylalanine, n-(chloroacetyl)-

Structural Information

Molecular Formula

C₁₁H₁₂ClNO₃

SMILES

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

InChI

InChI=1S/C11H12ClNO3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)

InChIKey

FUHGSOAURCZWCC-UHFFFAOYSA-N

Compound name

2-[(2-chloroacetyl)amino]-3-phenylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 104
Patents: 241.05057 Da
Monoisotopic Mass: 1.2
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]+	242.05785	151.1
[M+Na]+	264.03979	156.9
[M-H]-	240.04329	153.0
[M+NH4]+	259.08439	168.1
[M+K]+	280.01373	153.4
[M+H-H2O]+	224.04783	145.8
[M+HCOO]-	286.04877	168.2
[M+CH3COO]-	300.06442	189.7
[M+Na-2H]-	262.02524	153.9
[M]+	241.05002	152.2
[M]-	241.05112	152.2

Literature stripe

literature stripe

Patent stripe

patents stripe