CID 3828101

1259993-84-4

Structural Information

Molecular Formula

C₉H₉ClFNO₂

SMILES

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

InChI

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

InChIKey

LSZBXQYJHCORIE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 217.03058 Da
Monoisotopic Mass: -0.7
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]+	218.03786	141.9
[M+Na]+	240.01980	150.4
[M-H]-	216.02330	142.8
[M+NH4]+	235.06440	160.3
[M+K]+	255.99374	146.2
[M+H-H2O]+	200.02784	136.6
[M+HCOO]-	262.02878	158.5
[M+CH3COO]-	276.04443	186.7
[M+Na-2H]-	238.00525	143.9
[M]+	217.03003	140.8
[M]-	217.03113	140.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe