CID 31705

Brn 3037691

Structural Information

Molecular Formula

C₁₃H₁₄I₃NO₃

SMILES

CCC(C1=C(C(=C(C=C1I)I)N(C)C(=O)C)I)C(=O)O

InChI

InChI=1S/C13H14I3NO3/c1-4-7(13(19)20)10-8(14)5-9(15)12(11(10)16)17(3)6(2)18/h5,7H,4H2,1-3H3,(H,19,20)

InChIKey

SKDCYRFSNRNKOS-UHFFFAOYSA-N

Compound name

2-[3-[acetyl(methyl)amino]-2,4,6-triiodophenyl]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
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	173.1
[M+Na]+	635.800018	160.4
[M-H]-	611.803524	164.0
[M+NH4]+	630.844623	174.2
[M+K]+	651.773958	174.8
[M+H-H2O]+	595.808060	161.0
[M+HCOO]-	657.809001	176.9
[M+CH3COO]-	671.824651	235.8
[M+Na-2H]-	633.785466	154.6
[M]+	612.81025142	168.8
[M]-	612.81134858	168.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe