CID 216968

5'-amino-2-ethyl-n-methyl-2',4',6'-triiodosuccinanilic acid

Structural Information

Molecular Formula
C13H15I3N2O3
SMILES
CCC(CC(=O)N(C)C1=C(C=C(C(=C1I)N)I)I)C(=O)O
InChI
InChI=1S/C13H15I3N2O3/c1-3-6(13(20)21)4-9(19)18(2)12-8(15)5-7(14)11(17)10(12)16/h5-6H,3-4,17H2,1-2H3,(H,20,21)
InChIKey
ZQORYUYYGJICDI-UHFFFAOYSA-N
Compound name
4-(3-amino-2,4,6-triiodo-N-methylanilino)-2-ethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.8217 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.828976 184.3
[M+Na]+ 650.810918 170.9
[M-H]- 626.814424 174.9
[M+NH4]+ 645.855523 184.5
[M+K]+ 666.784858 185.1
[M+H-H2O]+ 610.818960 171.6
[M+HCOO]- 672.819901 188.0
[M+CH3COO]- 686.835551 238.5
[M+Na-2H]- 648.796366 164.5
[M]+ 627.82115142 178.7
[M]- 627.82224858 178.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.