CID 3057570

74051-47-1

Structural Information

Molecular Formula
C11H13I2NO3
SMILES
CCOC(=O)[C@H](CC1=CC(=C(C(=C1)I)O)I)N
InChI
InChI=1S/C11H13I2NO3/c1-2-17-11(16)9(14)5-6-3-7(12)10(15)8(13)4-6/h3-4,9,15H,2,5,14H2,1H3/t9-/m0/s1
InChIKey
SQXBQMHYZIZTER-VIFPVBQESA-N
Compound name
ethyl (2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

50
Patents

460.8985 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.90578 176.6
[M+Na]+ 483.88772 168.9
[M-H]- 459.89122 167.0
[M+NH4]+ 478.93232 182.5
[M+K]+ 499.86166 178.6
[M+H-H2O]+ 443.89576 164.3
[M+HCOO]- 505.89670 185.9
[M+CH3COO]- 519.91235 214.7
[M+Na-2H]- 481.87317 158.9
[M]+ 460.89795 171.9
[M]- 460.89905 171.9
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

patents stripe