CID 202518

10515-72-7

Structural Information

Molecular Formula
C13H14I3NO4
SMILES
CCCN(C1=C(C(=C(C=C1I)I)O)I)C(=O)CCC(=O)O
InChI
InChI=1S/C13H14I3NO4/c1-2-5-17(9(18)3-4-10(19)20)12-7(14)6-8(15)13(21)11(12)16/h6,21H,2-5H2,1H3,(H,19,20)
InChIKey
VSDUMHXFCUCZKA-UHFFFAOYSA-N
Compound name
4-(3-hydroxy-2,4,6-triiodo-N-propylanilino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.8057 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.81298 196.4
[M+Na]+ 651.79492 184.6
[M+NH4]+ 646.83952 189.9
[M+K]+ 667.76886 189.4
[M-H]- 627.79842 182.0
[M+Na-2H]- 649.78037 175.2
[M]+ 628.80515 188.2
[M]- 628.80625 188.2
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.