CID 14398

1160-36-7

Structural Information

Molecular Formula
C15H9I3O4
SMILES
CC(=O)C1=C(C=C(C=C1)OC2=C(C=C(C=C2I)C(=O)O)I)I
InChI
InChI=1S/C15H9I3O4/c1-7(19)10-3-2-9(6-11(10)16)22-14-12(17)4-8(15(20)21)5-13(14)18/h2-6H,1H3,(H,20,21)
InChIKey
ODLJOXGVKAAUFP-UHFFFAOYSA-N
Compound name
4-(4-acetyl-3-iodophenoxy)-3,5-diiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

633.7635 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.77078 189.7
[M+Na]+ 656.75272 177.6
[M-H]- 632.75622 180.8
[M+NH4]+ 651.79732 189.3
[M+K]+ 672.72666 190.5
[M+H-H2O]+ 616.76076 176.1
[M+HCOO]- 678.76170 192.9
[M+CH3COO]- 692.77735 233.8
[M+Na-2H]- 654.73817 171.3
[M]+ 633.76295 184.7
[M]- 633.76405 184.7
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.