CID 101664

369-97-1

Structural Information

Molecular Formula

C₉H₉FINO₃

SMILES

C1=C(C=C(C(=C1F)O)I)CC(C(=O)O)N

InChI

InChI=1S/C9H9FINO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)

InChIKey

SBSBDTRZKUAPKP-UHFFFAOYSA-N

Compound name

2-amino-3-(3-fluoro-4-hydroxy-5-iodophenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 324.96112 Da
Monoisotopic Mass: -1.0
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]+	325.96840	159.7
[M+Na]+	347.95034	160.2
[M-H]-	323.95384	152.7
[M+NH4]+	342.99494	171.6
[M+K]+	363.92428	163.4
[M+H-H2O]+	307.95838	149.5
[M+HCOO]-	369.95932	173.9
[M+CH3COO]-	383.97497	195.0
[M+Na-2H]-	345.93579	147.9
[M]+	324.96057	153.9
[M]-	324.96167	153.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe