CID 3723

Iodamide

Structural Information

Molecular Formula

C₁₂H₁₁I₃N₂O₄

SMILES

CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I

InChI

InChI=1S/C12H11I3N2O4/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)

InChIKey

VVDGWALACJEJKG-UHFFFAOYSA-N

Compound name

3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 140
References: 2778
Patents: 627.7853 Da
Monoisotopic Mass: 1.7
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]+	628.79258	180.4
[M+Na]+	650.77452	167.7
[M-H]-	626.77802	170.9
[M+NH4]+	645.81912	180.5
[M+K]+	666.74846	181.6
[M+H-H2O]+	610.78256	168.0
[M+HCOO]-	672.78350	184.7
[M+CH3COO]-	686.79915	236.5
[M+Na-2H]-	648.75997	161.9
[M]+	627.78475	175.1
[M]-	627.78585	175.1

Literature stripe

literature stripe

Patent stripe

patents stripe