CID 3032387

Brn 2565272

Structural Information

Molecular Formula
C10H9I3O4
SMILES
C1=C(C(=C(C(=C1I)OCCCC(=O)O)I)O)I
InChI
InChI=1S/C10H9I3O4/c11-5-4-6(12)10(8(13)9(5)16)17-3-1-2-7(14)15/h4,16H,1-3H2,(H,14,15)
InChIKey
VREZCRQMRNTZPF-UHFFFAOYSA-N
Compound name
4-(3-hydroxy-2,4,6-triiodophenoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.7635 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.77078 171.9
[M+Na]+ 596.75272 159.9
[M-H]- 572.75622 161.0
[M+NH4]+ 591.79732 173.1
[M+K]+ 612.72666 173.3
[M+H-H2O]+ 556.76076 159.8
[M+HCOO]- 618.76170 175.4
[M+CH3COO]- 632.77735 225.4
[M+Na-2H]- 594.73817 154.8
[M]+ 573.76295 167.3
[M]- 573.76405 167.3
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.