CID 129965915

2402829-63-2

Structural Information

Molecular Formula

C₉H₉FINO₂

SMILES

C1=CC(=C(C=C1I)CC(C(=O)O)N)F

InChI

InChI=1S/C9H9FINO2/c10-7-2-1-6(11)3-5(7)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)

InChIKey

MUNHFAOBDUZZAD-UHFFFAOYSA-N

Compound name

2-amino-3-(2-fluoro-5-iodophenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 308.9662 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]+	309.97348	155.2
[M+Na]+	331.95542	155.4
[M-H]-	307.95892	149.1
[M+NH4]+	327.00002	168.2
[M+K]+	347.92936	158.7
[M+H-H2O]+	291.96346	144.9
[M+HCOO]-	353.96440	170.7
[M+CH3COO]-	367.98005	194.1
[M+Na-2H]-	329.94087	144.6
[M]+	308.96565	149.5
[M]-	308.96675	149.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe