CID 65721

Iomeglamic acid

Structural Information

Molecular Formula

C₁₂H₁₃I₃N₂O₃

SMILES

CN(C1=C(C=C(C(=C1I)N)I)I)C(=O)CCCC(=O)O

InChI

InChI=1S/C12H13I3N2O3/c1-17(8(18)3-2-4-9(19)20)12-7(14)5-6(13)11(16)10(12)15/h5H,2-4,16H2,1H3,(H,19,20)

InChIKey

QIFJTEYRIMDFPK-UHFFFAOYSA-N

Compound name

5-(3-amino-2,4,6-triiodo-N-methylanilino)-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 18
References: 348
Patents: 613.806 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]+	614.81328	182.5
[M+Na]+	636.79522	169.4
[M-H]-	612.79872	173.1
[M+NH4]+	631.83982	183.0
[M+K]+	652.76916	183.4
[M+H-H2O]+	596.80326	169.8
[M+HCOO]-	658.80420	186.9
[M+CH3COO]-	672.81985	236.3
[M+Na-2H]-	634.78067	163.5
[M]+	613.80545	177.0
[M]-	613.80655	177.0

Literature stripe

literature stripe

Patent stripe

patents stripe