CID 112117

3-monoiodothyronine

Structural Information

Molecular Formula
C15H14INO4
SMILES
C1=CC(=CC=C1O)OC2=C(C=C(C=C2)C[C@@H](C(=O)O)N)I
InChI
InChI=1S/C15H14INO4/c16-12-7-9(8-13(17)15(19)20)1-6-14(12)21-11-4-2-10(18)3-5-11/h1-7,13,18H,8,17H2,(H,19,20)/t13-/m0/s1
InChIKey
SXQVOFSDWXYIRP-ZDUSSCGKSA-N
Compound name
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

46
References

172
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 184.7
[M+Na]+ 421.98599 188.0
[M+NH4]+ 417.03059 186.1
[M+K]+ 437.95993 186.0
[M-H]- 397.98949 180.6
[M+Na-2H]- 419.97144 176.7
[M]+ 398.99622 182.7
[M]- 398.99732 182.7
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