CID 16195

Brn 2219798

Structural Information

Molecular Formula
C8H5I3O4
SMILES
C1=C(C(=C(C(=C1I)OCC(=O)O)I)O)I
InChI
InChI=1S/C8H5I3O4/c9-3-1-4(10)8(6(11)7(3)14)15-2-5(12)13/h1,14H,2H2,(H,12,13)
InChIKey
BSYMYMSKWGTCSD-UHFFFAOYSA-N
Compound name
2-(3-hydroxy-2,4,6-triiodophenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.7322 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.73948 163.8
[M+Na]+ 568.72142 152.4
[M-H]- 544.72492 153.2
[M+NH4]+ 563.76602 165.8
[M+K]+ 584.69536 166.1
[M+H-H2O]+ 528.72946 152.1
[M+HCOO]- 590.73040 167.8
[M+CH3COO]- 604.74605 221.9
[M+Na-2H]- 566.70687 147.7
[M]+ 545.73165 159.0
[M]- 545.73275 159.0
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