CID 5804

3,3',5-triiodothyropropionic acid

Structural Information

Molecular Formula
C15H11I3O4
SMILES
C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CCC(=O)O)I)I)O
InChI
InChI=1S/C15H11I3O4/c16-10-7-9(2-3-13(10)19)22-15-11(17)5-8(6-12(15)18)1-4-14(20)21/h2-3,5-7,19H,1,4H2,(H,20,21)
InChIKey
VRORTNGXAKZJML-UHFFFAOYSA-N
Compound name
3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

1026
Patents

635.7792 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.786476 196.6
[M+Na]+ 658.768418 184.1
[M-H]- 634.771924 186.7
[M+NH4]+ 653.813023 195.7
[M+K]+ 674.742358 196.5
[M+H-H2O]+ 618.776460 182.8
[M+HCOO]- 680.777401 199.1
[M+CH3COO]- 694.793051 232.3
[M+Na-2H]- 656.753866 177.9
[M]+ 635.77865142 191.0
[M]- 635.77974858 191.0
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

patents stripe