CID 121138

Succinic acid mono-3-amino-2,4,6-triiodo-n-ethylanilide

Structural Information

Molecular Formula

C₁₂H₁₃I₃N₂O₃

SMILES

CCN(C1=C(C=C(C(=C1I)N)I)I)C(=O)CCC(=O)O

InChI

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

InChIKey

LCXACUQONAQZBR-UHFFFAOYSA-N

Compound name

4-(3-amino-N-ethyl-2,4,6-triiodoanilino)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
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]+	614.813276	182.5
[M+Na]+	636.795218	169.4
[M-H]-	612.798724	173.1
[M+NH4]+	631.839823	183.0
[M+K]+	652.769158	183.4
[M+H-H2O]+	596.803260	169.8
[M+HCOO]-	658.804201	186.9
[M+CH3COO]-	672.819851	236.3
[M+Na-2H]-	634.780666	163.5
[M]+	613.80545142	177.0
[M]-	613.80654858	177.0

Literature stripe

literature stripe

Patent stripe

patents stripe