CID 211226

Brn 2788241

Structural Information

Molecular Formula
C16H13I3N2O4
SMILES
CC(C(=O)O)OC1=CC=CC(=C1)NC(=O)C2=C(C(=C(C=C2I)I)N)I
InChI
InChI=1S/C16H13I3N2O4/c1-7(16(23)24)25-9-4-2-3-8(5-9)21-15(22)12-10(17)6-11(18)14(20)13(12)19/h2-7H,20H2,1H3,(H,21,22)(H,23,24)
InChIKey
ZJQZYDQHVSSXOY-UHFFFAOYSA-N
Compound name
2-[3-[(3-amino-2,4,6-triiodobenzoyl)amino]phenoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

677.8009 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.80818 210.3
[M+Na]+ 700.79012 196.5
[M-H]- 676.79362 201.2
[M+NH4]+ 695.83472 208.2
[M+K]+ 716.76406 209.5
[M+H-H2O]+ 660.79816 195.9
[M+HCOO]- 722.79910 213.1
[M+CH3COO]- 736.81475 241.5
[M+Na-2H]- 698.77557 189.6
[M]+ 677.80035 203.3
[M]- 677.80145 203.3
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.