CID 30794

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

Structural Information

Molecular Formula
C18H14I3NO5
SMILES
C1COC(=O)CN1C2=C(C(=C(C=C2I)I)OC(C3=CC=CC=C3)C(=O)O)I
InChI
InChI=1S/C18H14I3NO5/c19-11-8-12(20)17(14(21)15(11)22-6-7-26-13(23)9-22)27-16(18(24)25)10-4-2-1-3-5-10/h1-5,8,16H,6-7,9H2,(H,24,25)
InChIKey
HKGCWUUVOLWGDG-UHFFFAOYSA-N
Compound name
2-phenyl-2-[2,4,6-triiodo-3-(2-oxomorpholin-4-yl)phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.8006 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.80788 210.6
[M+Na]+ 727.78982 196.5
[M-H]- 703.79332 201.9
[M+NH4]+ 722.83442 206.1
[M+K]+ 743.76376 209.7
[M+H-H2O]+ 687.79786 195.1
[M+HCOO]- 749.79880 209.8
[M+CH3COO]- 763.81445 240.2
[M+Na-2H]- 725.77527 191.0
[M]+ 704.80005 203.1
[M]- 704.80115 203.1
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.