CID 210849

21761-92-2

Structural Information

Molecular Formula
C19H16I3NO4
SMILES
C1COCC(=O)N1C2=C(C=C(C(=C2I)CC(C3=CC=CC=C3)C(=O)O)I)I
InChI
InChI=1S/C19H16I3NO4/c20-14-9-15(21)18(23-6-7-27-10-16(23)24)17(22)13(14)8-12(19(25)26)11-4-2-1-3-5-11/h1-5,9,12H,6-8,10H2,(H,25,26)
InChIKey
DNUQIFDMUNUVKF-UHFFFAOYSA-N
Compound name
2-phenyl-3-[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

702.8214 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.82868 209.9
[M+Na]+ 725.81062 195.6
[M-H]- 701.81412 201.0
[M+NH4]+ 720.85522 205.5
[M+K]+ 741.78456 208.2
[M+H-H2O]+ 685.81866 194.4
[M+HCOO]- 747.81960 208.7
[M+CH3COO]- 761.83525 240.6
[M+Na-2H]- 723.79607 190.0
[M]+ 702.82085 201.8
[M]- 702.82195 201.8
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.