CID 6806

Acetrizoic acid

Structural Information

Molecular Formula

C₉H₆I₃NO₃

SMILES

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

InChI

InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)

InChIKey

GNOGSFBXBWBTIG-UHFFFAOYSA-N

Compound name

3-acetamido-2,4,6-triiodobenzoic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 190
References: 1104
Patents: 556.7482 Da
Monoisotopic Mass: 2.6
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]+	557.75548	179.8
[M+Na]+	579.73742	168.8
[M+NH4]+	574.78202	174.0
[M+K]+	595.71136	173.8
[M-H]-	555.74092	165.8
[M+Na-2H]-	577.72287	159.9
[M]+	556.74765	171.8
[M]-	556.74875	171.8

Literature stripe

literature stripe

Patent stripe

patents stripe