CID 30796

(3-(2-oxopiperidino)-2,4,6-triiodophenoxy)phenylacetic acid sodium salt

Structural Information

Molecular Formula
C19H16I3NO4
SMILES
C1CCN(C(=O)C1)C2=C(C(=C(C=C2I)I)OC(C3=CC=CC=C3)C(=O)O)I
InChI
InChI=1S/C19H16I3NO4/c20-12-10-13(21)18(15(22)16(12)23-9-5-4-8-14(23)24)27-17(19(25)26)11-6-2-1-3-7-11/h1-3,6-7,10,17H,4-5,8-9H2,(H,25,26)
InChIKey
SRKRTDKPKOHOPI-UHFFFAOYSA-N
Compound name
2-phenyl-2-[2,4,6-triiodo-3-(2-oxopiperidin-1-yl)phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.8214 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.82868 206.7
[M+Na]+ 725.81062 192.2
[M-H]- 701.81412 197.3
[M+NH4]+ 720.85522 203.0
[M+K]+ 741.78456 204.4
[M+H-H2O]+ 685.81866 191.3
[M+HCOO]- 747.81960 206.1
[M+CH3COO]- 761.83525 240.5
[M+Na-2H]- 723.79607 186.7
[M]+ 702.82085 198.2
[M]- 702.82195 198.2
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.