CID 31686

23189-41-5

Structural Information

Molecular Formula
C16H11I4NO4
SMILES
CC(=O)NC1=C(C(=C(C=C1I)I)OC(C2=CC=C(C=C2)I)C(=O)O)I
InChI
InChI=1S/C16H11I4NO4/c1-7(22)21-13-10(18)6-11(19)15(12(13)20)25-14(16(23)24)8-2-4-9(17)5-3-8/h2-6,14H,1H3,(H,21,22)(H,23,24)
InChIKey
OVBGWMWVKZKMSD-UHFFFAOYSA-N
Compound name
2-(3-acetamido-2,4,6-triiodophenoxy)-2-(4-iodophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

788.6867 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.69398 213.5
[M+Na]+ 811.67592 198.2
[M-H]- 787.67942 205.9
[M+NH4]+ 806.72052 209.7
[M+K]+ 827.64986 212.0
[M+H-H2O]+ 771.68396 200.8
[M+HCOO]- 833.68490 211.9
[M+CH3COO]- 847.70055 246.8
[M+Na-2H]- 809.66137 192.3
[M]+ 788.68615 207.0
[M]- 788.68725 207.0
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.