CID 31682

Brn 2912766

Structural Information

Molecular Formula
C17H14I3NO4
SMILES
CC(=O)N(C)C1=C(C(=C(C=C1I)I)OC(C2=CC=CC=C2)C(=O)O)I
InChI
InChI=1S/C17H14I3NO4/c1-9(22)21(2)14-11(18)8-12(19)16(13(14)20)25-15(17(23)24)10-6-4-3-5-7-10/h3-8,15H,1-2H3,(H,23,24)
InChIKey
UJNNBDMYHRMSMZ-UHFFFAOYSA-N
Compound name
2-[3-[acetyl(methyl)amino]-2,4,6-triiodophenoxy]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.8057 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.81298 202.3
[M+Na]+ 699.79492 188.5
[M-H]- 675.79842 193.9
[M+NH4]+ 694.83952 200.8
[M+K]+ 715.76886 202.3
[M+H-H2O]+ 659.80296 188.1
[M+HCOO]- 721.80390 205.2
[M+CH3COO]- 735.81955 241.4
[M+Na-2H]- 697.78037 182.5
[M]+ 676.80515 197.2
[M]- 676.80625 197.2
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.