CID 5803

Tiratricol

Structural Information

Molecular Formula

C₁₄H₉I₃O₄

SMILES

C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(=O)O)I)I)O

InChI

InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)

InChIKey

UOWZUVNAGUAEQC-UHFFFAOYSA-N

Compound name

2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 290
References: 3673
Patents: 621.7635 Da
Monoisotopic Mass: 4.5
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]+	622.77078	192.6
[M+Na]+	644.75272	180.4
[M-H]-	620.75622	182.9
[M+NH4]+	639.79732	192.1
[M+K]+	660.72666	192.9
[M+H-H2O]+	604.76076	179.0
[M+HCOO]-	666.76170	195.4
[M+CH3COO]-	680.77735	230.6
[M+Na-2H]-	642.73817	174.4
[M]+	621.76295	186.9
[M]-	621.76405	186.9

Literature stripe

literature stripe

Patent stripe

patents stripe