CID 440135

3,5,3'-triiodothyropyruvic acid

Structural Information

Molecular Formula
C15H9I3O5
SMILES
C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(=O)C(=O)O)I)I)O
InChI
InChI=1S/C15H9I3O5/c16-9-6-8(1-2-12(9)19)23-14-10(17)3-7(4-11(14)18)5-13(20)15(21)22/h1-4,6,19H,5H2,(H,21,22)
InChIKey
UZLGNJCPGBOQIB-UHFFFAOYSA-N
Compound name
3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

649.7584 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.76568 197.0
[M+Na]+ 672.74762 184.4
[M-H]- 648.75112 187.3
[M+NH4]+ 667.79222 195.7
[M+K]+ 688.72156 197.3
[M+H-H2O]+ 632.75566 183.3
[M+HCOO]- 694.75660 199.2
[M+CH3COO]- 708.77225 233.7
[M+Na-2H]- 670.73307 177.9
[M]+ 649.75785 191.6
[M]- 649.75895 191.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.