CID 9950514

3-iodothyronamine

Structural Information

Molecular Formula

C₁₄H₁₄INO₂

SMILES

C1=CC(=CC=C1O)OC2=C(C=C(C=C2)CCN)I

InChI

InChI=1S/C14H14INO2/c15-13-9-10(7-8-16)1-6-14(13)18-12-4-2-11(17)3-5-12/h1-6,9,17H,7-8,16H2

InChIKey

XIINYOJWNGOUPF-UHFFFAOYSA-N

Compound name

4-[4-(2-aminoethyl)-2-iodophenoxy]phenol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 120
References: 425
Patents: 355.00693 Da
Monoisotopic Mass: 3.1
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]+	356.01421	170.7
[M+Na]+	377.99615	171.1
[M-H]-	353.99965	168.5
[M+NH4]+	373.04075	181.9
[M+K]+	393.97009	172.7
[M+H-H2O]+	338.00419	159.4
[M+HCOO]-	400.00513	188.6
[M+CH3COO]-	414.02078	201.9
[M+Na-2H]-	375.98160	162.3
[M]+	355.00638	167.4
[M]-	355.00748	167.4

Literature stripe

literature stripe

Patent stripe

patents stripe