CID 11563432

Rt3am

Structural Information

Molecular Formula

C₁₄H₁₂I₃NO₂

SMILES

C1=CC(=C(C=C1CCN)I)OC2=CC(=C(C(=C2)I)O)I

InChI

InChI=1S/C14H12I3NO2/c15-10-5-8(3-4-18)1-2-13(10)20-9-6-11(16)14(19)12(17)7-9/h1-2,5-7,19H,3-4,18H2

InChIKey

UUAAZUKOEVNCRA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 16
Patents: 606.8002 Da
Monoisotopic Mass: 4.4
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]+	607.80748	195.5
[M+Na]+	629.78942	183.2
[M-H]-	605.79292	186.1
[M+NH4]+	624.83402	195.5
[M+K]+	645.76336	195.1
[M+H-H2O]+	589.79746	181.5
[M+HCOO]-	651.79840	199.4
[M+CH3COO]-	665.81405	232.0
[M+Na-2H]-	627.77487	177.3
[M]+	606.79965	188.8
[M]-	606.80075	188.8

Literature stripe

literature stripe

Patent stripe

patents stripe