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
4
Annotation Hits

1
References

47
Patents

649.7584 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.765676 194.4
[M+Na]+ 672.747618 182.2
[M-H]- 648.751124 185.5
[M+NH4]+ 667.792223 193.6
[M+K]+ 688.721558 195.5
[M+H-H2O]+ 632.755660 180.6
[M+HCOO]- 694.756601 197.6
[M+CH3COO]- 708.772251 234.6
[M+Na-2H]- 670.733066 175.8
[M]+ 649.75785142 190.0
[M]- 649.75894858 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

literature stripe

Patent stripe

patents stripe