CID 118753541

Chembl3544553

Structural Information

Molecular Formula

C₁₅H₁₄I₃NO₂

SMILES

C[C@H](CC1=CC(=C(C(=C1)I)OC2=CC(=C(C=C2)O)I)I)N

InChI

InChI=1S/C15H14I3NO2/c1-8(19)4-9-5-12(17)15(13(18)6-9)21-10-2-3-14(20)11(16)7-10/h2-3,5-8,20H,4,19H2,1H3/t8-/m1/s1

InChIKey

BOEXMTMUPVZHFH-MRVPVSSYSA-N

Compound name

4-[4-[(2R)-2-aminopropyl]-2,6-diiodophenoxy]-2-iodophenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 620.8159 Da
Monoisotopic Mass: 4.8
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]+	621.823176	197.6
[M+Na]+	643.805118	184.9
[M-H]-	619.808624	188.2
[M+NH4]+	638.849723	197.3
[M+K]+	659.779058	197.1
[M+H-H2O]+	603.813160	183.7
[M+HCOO]-	665.814101	200.8
[M+CH3COO]-	679.829751	234.3
[M+Na-2H]-	641.790566	178.5
[M]+	620.81535142	190.8
[M]-	620.81644858	190.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.