CID 216970

37934-63-7

Structural Information

Molecular Formula

C₁₃H₁₅I₃N₂O₃

SMILES

CCCN(C1=C(C=C(C(=C1I)N)I)I)C(=O)CCC(=O)O

InChI

InChI=1S/C13H15I3N2O3/c1-2-5-18(9(19)3-4-10(20)21)13-8(15)6-7(14)12(17)11(13)16/h6H,2-5,17H2,1H3,(H,20,21)

InChIKey

QUYMIOUWUFOJEF-UHFFFAOYSA-N

Compound name

4-(3-amino-2,4,6-triiodo-N-propylanilino)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 627.8217 Da
Monoisotopic Mass: 2.9
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]+	628.828976	186.5
[M+Na]+	650.810918	173.1
[M-H]-	626.814424	176.9
[M+NH4]+	645.855523	186.7
[M+K]+	666.784858	187.0
[M+H-H2O]+	610.818960	173.6
[M+HCOO]-	672.819901	190.7
[M+CH3COO]-	686.835551	238.0
[M+Na-2H]-	648.796366	167.1
[M]+	627.82115142	181.2
[M]-	627.82224858	181.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.