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]+ 628.82898 184.3
[M+Na]+ 650.81092 170.9
[M-H]- 626.81442 174.9
[M+NH4]+ 645.85552 184.5
[M+K]+ 666.78486 185.1
[M+H-H2O]+ 610.81896 171.6
[M+HCOO]- 672.81990 188.0
[M+CH3COO]- 686.83555 238.5
[M+Na-2H]- 648.79637 164.5
[M]+ 627.82115 178.7
[M]- 627.82225 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.