CID 31684

Brn 2911778

Structural Information

Molecular Formula
C17H14I3NO4
SMILES
CCC(=O)NC1=C(C(=C(C=C1I)I)OC(C2=CC=CC=C2)C(=O)O)I
InChI
InChI=1S/C17H14I3NO4/c1-2-12(22)21-14-10(18)8-11(19)16(13(14)20)25-15(17(23)24)9-6-4-3-5-7-9/h3-8,15H,2H2,1H3,(H,21,22)(H,23,24)
InChIKey
YNEKBWZFNXQGKA-UHFFFAOYSA-N
Compound name
2-phenyl-2-[2,4,6-triiodo-3-(propanoylamino)phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

676.8057 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.81298 206.9
[M+Na]+ 699.79492 192.9
[M-H]- 675.79842 197.6
[M+NH4]+ 694.83952 205.0
[M+K]+ 715.76886 205.8
[M+H-H2O]+ 659.80296 192.6
[M+HCOO]- 721.80390 209.4
[M+CH3COO]- 735.81955 239.6
[M+Na-2H]- 697.78037 187.0
[M]+ 676.80515 200.9
[M]- 676.80625 200.9
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