CID 216970

37934-63-7

Structural Information

Molecular Formula
C13H15I3N2O3
SMILES
CCCN(C1=C(C=C(C(=C1I)N)I)I)C(=O)CCC(=O)O
InChI
InChI=1S/C13H15I3N2O3/c1-2-5-18(9(19)3-4-10(20)21)13-8(15)6-7(14)12(17)11(13)16/h6H,2-5,17H2,1H3,(H,20,21)
InChIKey
QUYMIOUWUFOJEF-UHFFFAOYSA-N
Compound name
4-(3-amino-2,4,6-triiodo-N-propylanilino)-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 186.5
[M+Na]+ 650.81092 173.1
[M-H]- 626.81442 176.9
[M+NH4]+ 645.85552 186.7
[M+K]+ 666.78486 187.0
[M+H-H2O]+ 610.81896 173.6
[M+HCOO]- 672.81990 190.7
[M+CH3COO]- 686.83555 238.0
[M+Na-2H]- 648.79637 167.1
[M]+ 627.82115 181.2
[M]- 627.82225 181.2
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.