CID 440310

3-(4-hydroxy-3,5-diiodophenyl)lactic acid

Structural Information

Molecular Formula
C9H8I2O4
SMILES
C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)O
InChI
InChI=1S/C9H8I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)
InChIKey
ZPJHINFPRQWKIH-UHFFFAOYSA-N
Compound name
2-hydroxy-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

433.8512 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.85848 165.5
[M+Na]+ 456.84042 158.3
[M-H]- 432.84392 154.4
[M+NH4]+ 451.88502 171.5
[M+K]+ 472.81436 167.8
[M+H-H2O]+ 416.84846 154.1
[M+HCOO]- 478.84940 172.9
[M+CH3COO]- 492.86505 204.8
[M+Na-2H]- 454.82587 148.8
[M]+ 433.85065 159.9
[M]- 433.85175 159.9
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