CID 18388

Brn 2753527

Structural Information

Molecular Formula

C₁₀H₈I₃NO₃

SMILES

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

InChI

InChI=1S/C10H8I3NO3/c1-4(15)14-10-7(12)3-6(11)5(9(10)13)2-8(16)17/h3H,2H2,1H3,(H,14,15)(H,16,17)

InChIKey

NGCZJZSMDXQXCL-UHFFFAOYSA-N

Compound name

2-(3-acetamido-2,4,6-triiodophenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 570.7638 Da
Monoisotopic Mass: 2.5
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]+	571.77108	168.1
[M+Na]+	593.75302	156.0
[M-H]-	569.75652	158.3
[M+NH4]+	588.79762	169.8
[M+K]+	609.72696	169.7
[M+H-H2O]+	553.76106	156.1
[M+HCOO]-	615.76200	172.7
[M+CH3COO]-	629.77765	228.2
[M+Na-2H]-	591.73847	151.2
[M]+	570.76325	162.7
[M]-	570.76435	162.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe