CID 99381

Phenol, 2-iodo-, 3,4,5-triiodobenzoate

Structural Information

Molecular Formula
C13H6I4O2
SMILES
C1=CC=C(C(=C1)OC(=O)C2=CC(=C(C(=C2)I)I)I)I
InChI
InChI=1S/C13H6I4O2/c14-8-3-1-2-4-11(8)19-13(18)7-5-9(15)12(17)10(16)6-7/h1-6H
InChIKey
IHENPGBTLOVCMW-UHFFFAOYSA-N
Compound name
(2-iodophenyl) 3,4,5-triiodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

701.6547 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.66198 198.5
[M+Na]+ 724.64392 184.3
[M-H]- 700.64742 191.0
[M+NH4]+ 719.68852 196.5
[M+K]+ 740.61786 197.7
[M+H-H2O]+ 684.65196 186.1
[M+HCOO]- 746.65290 198.2
[M+CH3COO]- 760.66855 239.9
[M+Na-2H]- 722.62937 179.4
[M]+ 701.65415 192.1
[M]- 701.65525 192.1
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.