CID 71432

Iosumetic acid

Structural Information

Molecular Formula

C₁₃H₁₅I₃N₂O₃

SMILES

CCN(C1=C(C=C(C(=C1I)NC)I)I)C(=O)CCC(=O)O

InChI

InChI=1S/C13H15I3N2O3/c1-3-18(9(19)4-5-10(20)21)13-8(15)6-7(14)12(17-2)11(13)16/h6,17H,3-5H2,1-2H3,(H,20,21)

InChIKey

IGSPYLOKMDUVEX-UHFFFAOYSA-N

Compound name

4-[N-ethyl-2,4,6-triiodo-3-(methylamino)anilino]-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 369
Patents: 627.8217 Da
Monoisotopic Mass: 3.0
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]+	628.828976	183.5
[M+Na]+	650.810918	170.2
[M-H]-	626.814424	174.3
[M+NH4]+	645.855523	183.9
[M+K]+	666.784858	184.2
[M+H-H2O]+	610.818960	170.7
[M+HCOO]-	672.819901	188.2
[M+CH3COO]-	686.835551	238.3
[M+Na-2H]-	648.796366	165.1
[M]+	627.82115142	178.9
[M]-	627.82224858	178.9

Literature stripe

literature stripe

Patent stripe

patents stripe