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]+ 650.765676 197.0
[M+Na]+ 672.747618 184.4
[M-H]- 648.751124 187.3
[M+NH4]+ 667.792223 195.7
[M+K]+ 688.721558 197.3
[M+H-H2O]+ 632.755660 183.3
[M+HCOO]- 694.756601 199.2
[M+CH3COO]- 708.772251 233.7
[M+Na-2H]- 670.733066 177.9
[M]+ 649.75785142 191.6
[M]- 649.75894858 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.