CID 123675

3,5-diiodothyronine

Structural Information

Molecular Formula

C₁₅H₁₃I₂NO₄

SMILES

C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(C(=O)O)N)I

InChI

InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)

InChIKey

ZHSOTLOTTDYIIK-UHFFFAOYSA-N

Compound name

2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 163
References: 1499
Patents: 524.8934 Da
Monoisotopic Mass: 1.1
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]+	525.900676	197.8
[M+Na]+	547.882618	189.5
[M-H]-	523.886124	189.1
[M+NH4]+	542.927223	200.4
[M+K]+	563.856558	197.9
[M+H-H2O]+	507.890660	183.9
[M+HCOO]-	569.891601	205.6
[M+CH3COO]-	583.907251	222.2
[M+Na-2H]-	545.868066	179.1
[M]+	524.89285142	191.7
[M]-	524.89394858	191.7

Literature stripe

literature stripe

Patent stripe

patents stripe