CID 217156

Brn 3012063

Structural Information

Molecular Formula
C15H18I3NO4
SMILES
CCCN(C1=C(C(=C(C=C1I)I)OCC)I)C(=O)CCC(=O)O
InChI
InChI=1S/C15H18I3NO4/c1-3-7-19(11(20)5-6-12(21)22)14-9(16)8-10(17)15(13(14)18)23-4-2/h8H,3-7H2,1-2H3,(H,21,22)
InChIKey
XUEMZHIMILOTMY-UHFFFAOYSA-N
Compound name
4-(3-ethoxy-2,4,6-triiodo-N-propylanilino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.837 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.84428 188.3
[M+Na]+ 679.82622 175.0
[M-H]- 655.82972 178.7
[M+NH4]+ 674.87082 188.1
[M+K]+ 695.80016 189.0
[M+H-H2O]+ 639.83426 175.4
[M+HCOO]- 701.83520 192.1
[M+CH3COO]- 715.85085 239.9
[M+Na-2H]- 677.81167 169.1
[M]+ 656.83645 185.4
[M]- 656.83755 185.4
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.