CID 5182672

2-phenyl-2-(2,4,6-triiodophenoxy)acetic acid

Structural Information

Molecular Formula
C14H9I3O3
SMILES
C1=CC=C(C=C1)C(C(=O)O)OC2=C(C=C(C=C2I)I)I
InChI
InChI=1S/C14H9I3O3/c15-9-6-10(16)13(11(17)7-9)20-12(14(18)19)8-4-2-1-3-5-8/h1-7,12H,(H,18,19)
InChIKey
NEBCYCQOXXVBHK-UHFFFAOYSA-N
Compound name
2-phenyl-2-(2,4,6-triiodophenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

605.7686 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.77588 189.8
[M+Na]+ 628.75782 176.8
[M-H]- 604.76132 180.3
[M+NH4]+ 623.80242 189.8
[M+K]+ 644.73176 189.5
[M+H-H2O]+ 588.76586 176.0
[M+HCOO]- 650.76680 192.8
[M+CH3COO]- 664.78245 229.8
[M+Na-2H]- 626.74327 172.0
[M]+ 605.76805 183.5
[M]- 605.76915 183.5
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

patents stripe