CID 3080596

T4am

Structural Information

Molecular Formula

C₁₄H₁₁I₄NO₂

SMILES

C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CCN

InChI

InChI=1S/C14H11I4NO2/c15-9-5-8(6-10(16)13(9)20)21-14-11(17)3-7(1-2-19)4-12(14)18/h3-6,20H,1-2,19H2

InChIKey

NMRKJTPVKAFIII-UHFFFAOYSA-N

Compound name

4-[4-(2-aminoethyl)-2,6-diiodophenoxy]-2,6-diiodophenol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 14
References: 40
Patents: 732.6969 Da
Monoisotopic Mass: 5.0
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]+	733.70418	209.7
[M+Na]+	755.68612	195.3
[M-H]-	731.68962	201.9
[M+NH4]+	750.73072	206.9
[M+K]+	771.66006	208.3
[M+H-H2O]+	715.69416	197.1
[M+HCOO]-	777.69510	208.9
[M+CH3COO]-	791.71075	243.0
[M+Na-2H]-	753.67157	189.1
[M]+	732.69635	202.8
[M]-	732.69745	202.8

Literature stripe

literature stripe

Patent stripe

patents stripe