CID 210853

21762-13-0

Structural Information

Molecular Formula
C13H12I3NO4
SMILES
CC(C1=C(C(=C(C=C1I)I)N2CCOCC2=O)I)C(=O)O
InChI
InChI=1S/C13H12I3NO4/c1-6(13(19)20)10-7(14)4-8(15)12(11(10)16)17-2-3-21-5-9(17)18/h4,6H,2-3,5H2,1H3,(H,19,20)
InChIKey
XFFNHHQOPCDDKA-UHFFFAOYSA-N
Compound name
2-[2,4,6-triiodo-3-(3-oxomorpholin-4-yl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.7901 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.79738 178.3
[M+Na]+ 649.77932 165.3
[M-H]- 625.78282 168.9
[M+NH4]+ 644.82392 176.7
[M+K]+ 665.75326 179.3
[M+H-H2O]+ 609.78736 165.0
[M+HCOO]- 671.78830 178.6
[M+CH3COO]- 685.80395 232.7
[M+Na-2H]- 647.76477 160.5
[M]+ 626.78955 171.5
[M]- 626.79065 171.5
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.