CID 134497

4-iodo-l-phenylalanine

Structural Information

Molecular Formula
C9H10INO2
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)N)I
InChI
InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
InChIKey
PZNQZSRPDOEBMS-QMMMGPOBSA-N
Compound name
(2S)-2-amino-3-(4-iodophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

44
References

7542
Patents

290.97562 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.982896 154.4
[M+Na]+ 313.964838 153.7
[M-H]- 289.968344 149.3
[M+NH4]+ 309.009443 167.9
[M+K]+ 329.938778 157.4
[M+H-H2O]+ 273.972880 144.7
[M+HCOO]- 335.973821 170.9
[M+CH3COO]- 349.989471 190.4
[M+Na-2H]- 311.950286 144.9
[M]+ 290.97507142 149.4
[M]- 290.97616858 149.4
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