CID 9305

3,5-diiodo-l-tyrosine

Structural Information

Molecular Formula
C9H9I2NO3
SMILES
C1=C(C=C(C(=C1I)O)I)C[C@@H](C(=O)O)N
InChI
InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
InChIKey
NYPYHUZRZVSYKL-ZETCQYMHSA-N
Compound name
(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

928
References

7457
Patents

432.8672 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.87448 169.6
[M+Na]+ 455.85642 162.2
[M-H]- 431.85992 159.2
[M+NH4]+ 450.90102 175.8
[M+K]+ 471.83036 171.5
[M+H-H2O]+ 415.86446 157.8
[M+HCOO]- 477.86540 178.3
[M+CH3COO]- 491.88105 208.6
[M+Na-2H]- 453.84187 152.3
[M]+ 432.86665 162.9
[M]- 432.86775 162.9
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