CID 65705

Iolixanic acid

Structural Information

Molecular Formula

C₁₅H₁₈I₃NO₅

SMILES

CCN(C1=C(C(=C(C=C1I)I)OCCOC(C)C(=O)O)I)C(=O)C

InChI

InChI=1S/C15H18I3NO5/c1-4-19(9(3)20)13-10(16)7-11(17)14(12(13)18)24-6-5-23-8(2)15(21)22/h7-8H,4-6H2,1-3H3,(H,21,22)

InChIKey

HCPRJARHRUCLBG-UHFFFAOYSA-N

Compound name

2-[2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenoxy]ethoxy]propanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 37
Patents: 672.8319 Da
Monoisotopic Mass: 3.4
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]+	673.839176	190.6
[M+Na]+	695.821118	177.0
[M-H]-	671.824624	181.1
[M+NH4]+	690.865723	189.9
[M+K]+	711.795058	191.8
[M+H-H2O]+	655.829160	177.7
[M+HCOO]-	717.830101	193.9
[M+CH3COO]-	731.845751	241.6
[M+Na-2H]-	693.806566	170.8
[M]+	672.83135142	188.1
[M]-	672.83244858	188.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe