CID 11053116

4-chloro-3-fluoro-dl-phenylalanine

Structural Information

Molecular Formula

C₉H₉ClFNO₂

SMILES

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

InChI

InChI=1S/C9H9ClFNO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)

InChIKey

GARTVDUTCAAMSC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 217.03058 Da
Monoisotopic Mass: -1.3
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]+	218.037856	141.9
[M+Na]+	240.019798	150.4
[M-H]-	216.023304	142.8
[M+NH4]+	235.064403	160.3
[M+K]+	255.993738	146.2
[M+H-H2O]+	200.027840	136.6
[M+HCOO]-	262.028781	158.5
[M+CH3COO]-	276.044431	186.7
[M+Na-2H]-	238.005246	143.9
[M]+	217.03003142	140.8
[M]-	217.03112858	140.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe