CID 7315

Iophenoxic acid

Structural Information

Molecular Formula
C11H11I3O3
SMILES
CCC(CC1=C(C(=C(C=C1I)I)O)I)C(=O)O
InChI
InChI=1S/C11H11I3O3/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5,15H,2-3H2,1H3,(H,16,17)
InChIKey
GOIQOQCNFWYSTQ-UHFFFAOYSA-N
Compound name
2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

34
References

370
Patents

571.7842 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.79148 179.8
[M+Na]+ 594.77342 169.1
[M+NH4]+ 589.81802 174.2
[M+K]+ 610.74736 174.0
[M-H]- 570.77692 165.7
[M+Na-2H]- 592.75887 159.9
[M]+ 571.78365 171.9
[M]- 571.78475 171.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe