CID 18539450

Ns00085403

Structural Information

Molecular Formula

C₁₂H₁₁I₃N₂O₄

SMILES

CC(=O)CNC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I

InChI

InChI=1S/C12H11I3N2O4/c1-4(18)3-16-10-7(13)6(12(20)21)8(14)11(9(10)15)17-5(2)19/h16H,3H2,1-2H3,(H,17,19)(H,20,21)

InChIKey

AZPSAEXTKGDCQH-UHFFFAOYSA-N

Compound name

3-acetamido-2,4,6-triiodo-5-(2-oxopropylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 74
Patents: 627.7853 Da
Monoisotopic Mass: 2.3
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]+	628.792576	180.6
[M+Na]+	650.774518	167.9
[M-H]-	626.778024	171.1
[M+NH4]+	645.819123	180.7
[M+K]+	666.748458	181.7
[M+H-H2O]+	610.782560	168.2
[M+HCOO]-	672.783501	184.8
[M+CH3COO]-	686.799151	236.9
[M+Na-2H]-	648.759966	162.0
[M]+	627.78475142	175.4
[M]-	627.78584858	175.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe