CID 11127

Phenobutiodil

Structural Information

Molecular Formula

C₁₀H₉I₃O₃

SMILES

CCC(C(=O)O)OC1=C(C=C(C=C1I)I)I

InChI

InChI=1S/C10H9I3O3/c1-2-8(10(14)15)16-9-6(12)3-5(11)4-7(9)13/h3-4,8H,2H2,1H3,(H,14,15)

InChIKey

VYAGDYWTCWDKIS-UHFFFAOYSA-N

Compound name

2-(2,4,6-triiodophenoxy)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 164
Patents: 557.7686 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]+	558.77588	166.1
[M+Na]+	580.75782	153.8
[M-H]-	556.76132	155.8
[M+NH4]+	575.80242	168.0
[M+K]+	596.73176	167.7
[M+H-H2O]+	540.76586	154.1
[M+HCOO]-	602.76680	169.9
[M+CH3COO]-	616.78245	225.3
[M+Na-2H]-	578.74327	149.3
[M]+	557.76805	161.3
[M]-	557.76915	161.3

Literature stripe

literature stripe

Patent stripe

patents stripe