CID 5241

Iopodic acid

Structural Information

Molecular Formula

C₁₂H₁₃I₃N₂O₂

SMILES

CN(C)C=NC1=C(C=C(C(=C1I)CCC(=O)O)I)I

InChI

InChI=1S/C12H13I3N2O2/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)

InChIKey

YQNFBOJPTAXAKV-UHFFFAOYSA-N

Compound name

3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 201
References: 3705
Patents: 597.8111 Da
Monoisotopic Mass: 3.3
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]+	598.81838	188.9
[M+Na]+	620.80032	177.8
[M+NH4]+	615.84492	183.2
[M+K]+	636.77426	181.9
[M-H]-	596.80382	175.8
[M+Na-2H]-	618.78577	169.2
[M]+	597.81055	181.1
[M]-	597.81165	181.1

Literature stripe

literature stripe

Patent stripe

patents stripe