CID 34499

Brn 3001019

Structural Information

Molecular Formula

C₁₃H₁₄I₃NO₃

SMILES

CCCN(C1=C(C=C(C(=C1I)CC(=O)O)I)I)C(=O)C

InChI

InChI=1S/C13H14I3NO3/c1-3-4-17(7(2)18)13-10(15)6-9(14)8(12(13)16)5-11(19)20/h6H,3-5H2,1-2H3,(H,19,20)

InChIKey

RZTIXZDVPRNYRH-UHFFFAOYSA-N

Compound name

2-[3-[acetyl(propyl)amino]-2,4,6-triiodophenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 612.8108 Da
Monoisotopic Mass: 3.6
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]+	613.818076	175.5
[M+Na]+	635.800018	162.9
[M-H]-	611.803524	166.2
[M+NH4]+	630.844623	176.6
[M+K]+	651.773958	176.9
[M+H-H2O]+	595.808060	163.2
[M+HCOO]-	657.809001	179.8
[M+CH3COO]-	671.824651	235.3
[M+Na-2H]-	633.785466	157.4
[M]+	612.81025142	171.5
[M]-	612.81134858	171.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.