CID 210852

21762-12-9

Structural Information

Molecular Formula

C₉H₈I₃NO₂

SMILES

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

InChI

InChI=1S/C9H8I3NO2/c1-3(9(14)15)6-4(10)2-5(11)8(13)7(6)12/h2-3H,13H2,1H3,(H,14,15)

InChIKey

ZSBOXQIYDXCBKN-UHFFFAOYSA-N

Compound name

2-(3-amino-2,4,6-triiodophenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 542.7689 Da
Monoisotopic Mass: 3.2
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]+	543.77618	176.7
[M+Na]+	565.75812	165.9
[M+NH4]+	560.80272	171.3
[M+K]+	581.73206	170.9
[M-H]-	541.76162	163.1
[M+Na-2H]-	563.74357	157.1
[M]+	542.76835	168.9
[M]-	542.76945	168.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe