CID 123751

3-iodo-alpha-methyltyrosine

Structural Information

Molecular Formula

C₁₀H₁₂INO₃

SMILES

CC(CC1=CC(=C(C=C1)O)I)(C(=O)O)N

InChI

InChI=1S/C10H12INO3/c1-10(12,9(14)15)5-6-2-3-8(13)7(11)4-6/h2-4,13H,5,12H2,1H3,(H,14,15)

InChIKey

KPOIUSXAPUHQNA-UHFFFAOYSA-N

Compound name

2-amino-3-(4-hydroxy-3-iodophenyl)-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 83
References: 30
Patents: 320.98618 Da
Monoisotopic Mass: -0.9
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]+	321.99346	164.2
[M+Na]+	343.97540	164.0
[M-H]-	319.97890	158.1
[M+NH4]+	339.02000	176.1
[M+K]+	359.94934	167.2
[M+H-H2O]+	303.98344	155.0
[M+HCOO]-	365.98438	178.4
[M+CH3COO]-	380.00003	193.6
[M+Na-2H]-	341.96085	154.7
[M]+	320.98563	159.4
[M]-	320.98673	159.4

Literature stripe

literature stripe

Patent stripe

patents stripe