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]+ 662.813276 207.7
[M+Na]+ 684.795218 194.3
[M-H]- 660.798724 198.5
[M+NH4]+ 679.839823 206.1
[M+K]+ 700.769158 206.4
[M+H-H2O]+ 644.803260 193.4
[M+HCOO]- 706.804201 211.0
[M+CH3COO]- 720.819851 239.7
[M+Na-2H]- 682.780666 187.6
[M]+ 661.80545142 200.3
[M]- 661.80654858 200.3
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.