CID 2064035

194146-02-6

Structural Information

Molecular Formula

C₁₀H₉IO₃

SMILES

C1=CC(=CC=C1C(=O)CCC(=O)O)I

InChI

InChI=1S/C10H9IO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)

InChIKey

KWWZSFSPTHZIBN-UHFFFAOYSA-N

Compound name

4-(4-iodophenyl)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 303.95963 Da
Monoisotopic Mass: 2.2
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]+	304.96691	153.9
[M+Na]+	326.94885	157.4
[M+NH4]+	321.99345	156.4
[M+K]+	342.92279	155.5
[M-H]-	302.95235	147.9
[M+Na-2H]-	324.93430	145.9
[M]+	303.95908	151.4
[M]-	303.96018	151.4

Literature stripe

literature stripe

Patent stripe

patents stripe