CID 207039

Brn 3004040

Structural Information

Molecular Formula

C₁₃H₁₄I₃NO₃

SMILES

CCCC(=O)NC1=C(C=C(C(=C1I)C(C)C(=O)O)I)I

InChI

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

InChIKey

KDETXAGYFWKMEJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 612.8108 Da
Monoisotopic Mass: 3.9
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	178.0
[M+Na]+	635.800018	165.0
[M-H]-	611.803524	167.9
[M+NH4]+	630.844623	178.5
[M+K]+	651.773958	178.5
[M+H-H2O]+	595.808060	165.7
[M+HCOO]-	657.809001	181.3
[M+CH3COO]-	671.824651	233.9
[M+Na-2H]-	633.785466	159.3
[M]+	612.81025142	172.8
[M]-	612.81134858	172.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe