CID 3737

Iothalamic acid

Structural Information

Molecular Formula

C₁₁H₉I₃N₂O₄

SMILES

CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NC)I

InChI

InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20)

InChIKey

UXIGWFXRQKWHHA-UHFFFAOYSA-N

Compound name

3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 1992
References: 6379
Patents: 613.7696 Da
Monoisotopic Mass: 1.9
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]+	614.77688	176.4
[M+Na]+	636.75882	164.0
[M-H]-	612.76232	167.1
[M+NH4]+	631.80342	176.9
[M+K]+	652.73276	178.1
[M+H-H2O]+	596.76686	164.2
[M+HCOO]-	658.76780	181.0
[M+CH3COO]-	672.78345	234.8
[M+Na-2H]-	634.74427	158.3
[M]+	613.76905	171.0
[M]-	613.77015	171.0

Literature stripe

literature stripe

Patent stripe

patents stripe