CID 2528

Metrizoic acid

Structural Information

Molecular Formula

C₁₂H₁₁I₃N₂O₄

SMILES

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

InChI

InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21)

InChIKey

GGGDNPWHMNJRFN-UHFFFAOYSA-N

Compound name

3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 275
References: 5955
Patents: 627.7853 Da
Monoisotopic Mass: 1.9
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]+	628.792576	175.7
[M+Na]+	650.774518	163.3
[M-H]-	626.778024	167.2
[M+NH4]+	645.819123	176.4
[M+K]+	666.748458	178.0
[M+H-H2O]+	610.782560	163.5
[M+HCOO]-	672.783501	180.5
[M+CH3COO]-	686.799151	238.3
[M+Na-2H]-	648.759966	157.3
[M]+	627.78475142	171.4
[M]-	627.78584858	171.4

Literature stripe

literature stripe

Patent stripe

patents stripe