CID 56129

2-(2,4,5-triiodophenoxy)butanoic acid

Structural Information

Molecular Formula
C10H9I3O3
SMILES
CCC(C(=O)O)OC1=CC(=C(C=C1I)I)I
InChI
InChI=1S/C10H9I3O3/c1-2-8(10(14)15)16-9-4-6(12)5(11)3-7(9)13/h3-4,8H,2H2,1H3,(H,14,15)
InChIKey
CBIKABIUCPBNCS-UHFFFAOYSA-N
Compound name
2-(2,4,5-triiodophenoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.7686 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.775876 166.1
[M+Na]+ 580.757818 153.8
[M-H]- 556.761324 155.8
[M+NH4]+ 575.802423 168.0
[M+K]+ 596.731758 167.7
[M+H-H2O]+ 540.765860 154.1
[M+HCOO]- 602.766801 169.9
[M+CH3COO]- 616.782451 225.3
[M+Na-2H]- 578.743266 149.3
[M]+ 557.76805142 161.3
[M]- 557.76914858 161.3
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.