CID 64845

Brn 2904541

Structural Information

Molecular Formula
C16H13I3N2O3
SMILES
C1=CC(=CC=C1CCC(=O)O)NC(=O)C2=C(C(=C(C=C2I)I)N)I
InChI
InChI=1S/C16H13I3N2O3/c17-10-7-11(18)15(20)14(19)13(10)16(24)21-9-4-1-8(2-5-9)3-6-12(22)23/h1-2,4-5,7H,3,6,20H2,(H,21,24)(H,22,23)
InChIKey
MFJHJTQAGFREML-UHFFFAOYSA-N
Compound name
3-[4-[(3-amino-2,4,6-triiodobenzoyl)amino]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

661.806 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.81328 209.7
[M+Na]+ 684.79522 198.5
[M+NH4]+ 679.83982 203.4
[M+K]+ 700.76916 202.2
[M-H]- 660.79872 197.2
[M+Na-2H]- 682.78067 189.5
[M]+ 661.80545 202.1
[M]- 661.80655 202.1
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.