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
6
Annotation Hits

105
References

5425
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

literature stripe

Patent stripe

patents stripe