CID 162345165

Ns00133513

Structural Information

Molecular Formula

C₁₄H₁₆I₃N₃O₈

SMILES

C(C(CO)NC(=O)C1=C(C(=C(C(=C1I)[N+](=O)[O-])I)C(=O)NC(CO)CO)I)O

InChI

InChI=1S/C14H16I3N3O8/c15-9-7(13(25)18-5(1-21)2-22)10(16)12(20(27)28)11(17)8(9)14(26)19-6(3-23)4-24/h5-6,21-24H,1-4H2,(H,18,25)(H,19,26)

InChIKey

GRQOWZGJEKQIHX-UHFFFAOYSA-N

Compound name

1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-nitrobenzene-1,3-dicarboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 734.8072 Da
Monoisotopic Mass: -0.3
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]+	735.814476	210.5
[M+Na]+	757.796418	195.0
[M-H]-	733.799924	199.0
[M+NH4]+	752.841023	309.1
[M+K]+	773.770358	206.5
[M+H-H2O]+	717.804460	200.1
[M+HCOO]-	779.805401	308.9
[M+CH3COO]-	793.821051	239.7
[M+Na-2H]-	755.781866	190.6
[M]+	734.80665142	202.9
[M]-	734.80774858	202.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.