CID 5461103

L-thyronine

Structural Information

Molecular Formula
C15H15NO4
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)N)OC2=CC=C(C=C2)O
InChI
InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1
InChIKey
KKCIOUWDFWQUBT-AWEZNQCLSA-N
Compound name
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1031
References

3152
Patents

273.1001 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.10738 162.1
[M+Na]+ 296.08932 173.4
[M+NH4]+ 291.13392 168.4
[M+K]+ 312.06326 168.7
[M-H]- 272.09282 164.7
[M+Na-2H]- 294.07477 168.4
[M]+ 273.09955 164.2
[M]- 273.10065 164.2
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