CID 160565

3,5-diiodothyropropionic acid

Structural Information

Molecular Formula
C15H12I2O4
SMILES
C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CCC(=O)O)I
InChI
InChI=1S/C15H12I2O4/c16-12-7-9(1-6-14(19)20)8-13(17)15(12)21-11-4-2-10(18)3-5-11/h2-5,7-8,18H,1,6H2,(H,19,20)
InChIKey
WONYMNWUJVKVII-UHFFFAOYSA-N
Compound name
3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

59
References

2051
Patents

509.8825 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.88978 188.0
[M+Na]+ 532.87172 180.8
[M-H]- 508.87522 179.7
[M+NH4]+ 527.91632 191.7
[M+K]+ 548.84566 189.0
[M+H-H2O]+ 492.87976 174.4
[M+HCOO]- 554.88070 196.5
[M+CH3COO]- 568.89635 217.8
[M+Na-2H]- 530.85717 171.4
[M]+ 509.88195 183.9
[M]- 509.88305 183.9
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