CID 55832

(3-butoxy-2,4,6-triiodophenoxy)acetic acid

Structural Information

Molecular Formula
C12H13I3O4
SMILES
CCCCOC1=C(C(=C(C=C1I)I)OCC(=O)O)I
InChI
InChI=1S/C12H13I3O4/c1-2-3-4-18-11-7(13)5-8(14)12(10(11)15)19-6-9(16)17/h5H,2-4,6H2,1H3,(H,16,17)
InChIKey
MWGBIQLMPNPIHK-UHFFFAOYSA-N
Compound name
2-(3-butoxy-2,4,6-triiodophenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

601.7948 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.80208 177.4
[M+Na]+ 624.78402 165.2
[M-H]- 600.78752 167.0
[M+NH4]+ 619.82862 178.4
[M+K]+ 640.75796 178.8
[M+H-H2O]+ 584.79206 165.0
[M+HCOO]- 646.79300 181.3
[M+CH3COO]- 660.80865 230.2
[M+Na-2H]- 622.76947 160.0
[M]+ 601.79425 174.4
[M]- 601.79535 174.4
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.