CID 34536

Ioxitalamic acid

Structural Information

Molecular Formula

C₁₂H₁₁I₃N₂O₅

SMILES

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

InChI

InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)

InChIKey

OLAOYPRJVHUHCF-UHFFFAOYSA-N

Compound name

3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 190
References: 918
Patents: 643.7802 Da
Monoisotopic Mass: 1.2
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]+	644.787476	187.0
[M+Na]+	666.769418	173.9
[M-H]-	642.772924	176.7
[M+NH4]+	661.814023	186.2
[M+K]+	682.743358	187.6
[M+H-H2O]+	626.777460	174.4
[M+HCOO]-	688.778401	190.3
[M+CH3COO]-	702.794051	236.5
[M+Na-2H]-	664.754866	167.8
[M]+	643.77965142	181.3
[M]-	643.78074858	181.3

Literature stripe

literature stripe

Patent stripe

patents stripe