CID 122056

3'-monoiodothyronine

Structural Information

Molecular Formula
C15H14INO4
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)N)OC2=CC(=C(C=C2)O)I
InChI
InChI=1S/C15H14INO4/c16-12-8-11(5-6-14(12)18)21-10-3-1-9(2-4-10)7-13(17)15(19)20/h1-6,8,13,18H,7,17H2,(H,19,20)/t13-/m0/s1
InChIKey
RUIUIJSMLKJUDC-ZDUSSCGKSA-N
Compound name
(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

22
References

105
Patents

398.99677 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.00405 183.3
[M+Na]+ 421.98599 182.1
[M-H]- 397.98949 179.7
[M+NH4]+ 417.03059 191.6
[M+K]+ 437.95993 184.5
[M+H-H2O]+ 381.99403 171.7
[M+HCOO]- 443.99497 197.9
[M+CH3COO]- 458.01062 207.7
[M+Na-2H]- 419.97144 171.5
[M]+ 398.99622 179.3
[M]- 398.99732 179.3
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