CID 53057

(2,4,6-triiodophenoxy)acetic acid

Structural Information

Molecular Formula
C8H5I3O3
SMILES
C1=C(C=C(C(=C1I)OCC(=O)O)I)I
InChI
InChI=1S/C8H5I3O3/c9-4-1-5(10)8(6(11)2-4)14-3-7(12)13/h1-2H,3H2,(H,12,13)
InChIKey
QZUCYFDJFTZLNK-UHFFFAOYSA-N
Compound name
2-(2,4,6-triiodophenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

529.7373 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.74458 160.1
[M+Na]+ 552.72652 148.4
[M-H]- 528.73002 149.9
[M+NH4]+ 547.77112 162.7
[M+K]+ 568.70046 162.3
[M+H-H2O]+ 512.73456 148.2
[M+HCOO]- 574.73550 164.8
[M+CH3COO]- 588.75115 221.4
[M+Na-2H]- 550.71197 144.7
[M]+ 529.73675 155.2
[M]- 529.73785 155.2
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