CID 16748

Acetiromate

Structural Information

Molecular Formula
C15H9I3O5
SMILES
CC(=O)OC1=C(C=C(C=C1)OC2=C(C=C(C=C2I)C(=O)O)I)I
InChI
InChI=1S/C15H9I3O5/c1-7(19)22-13-3-2-9(6-10(13)16)23-14-11(17)4-8(15(20)21)5-12(14)18/h2-6H,1H3,(H,20,21)
InChIKey
AXVCIZJRCOHMQX-UHFFFAOYSA-N
Compound name
4-(4-acetyloxy-3-iodophenoxy)-3,5-diiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

46
Patents

649.7584 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.76568 194.4
[M+Na]+ 672.74762 182.2
[M-H]- 648.75112 185.5
[M+NH4]+ 667.79222 193.6
[M+K]+ 688.72156 195.5
[M+H-H2O]+ 632.75566 180.6
[M+HCOO]- 694.75660 197.6
[M+CH3COO]- 708.77225 234.6
[M+Na-2H]- 670.73307 175.8
[M]+ 649.75785 190.0
[M]- 649.75895 190.0
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

No patent data available for this compound.