CID 439744

3-iodo-l-tyrosine

Structural Information

Molecular Formula
C9H10INO3
SMILES
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)O
InChI
InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
InChIKey
UQTZMGFTRHFAAM-ZETCQYMHSA-N
Compound name
(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

105
References

7198
Patents

306.97055 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.97783 159.0
[M+Na]+ 329.95977 158.6
[M-H]- 305.96327 152.9
[M+NH4]+ 325.00437 171.3
[M+K]+ 345.93371 162.0
[M+H-H2O]+ 289.96781 149.4
[M+HCOO]- 351.96875 174.1
[M+CH3COO]- 365.98440 191.3
[M+Na-2H]- 327.94522 148.1
[M]+ 306.97000 153.8
[M]- 306.97110 153.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.