CID 64844

22708-47-0

Structural Information

Molecular Formula
C16H13I3N2O3
SMILES
C1=CC(=CC(=C1)NC(=O)C2=C(C(=C(C=C2I)I)N)I)CCC(=O)O
InChI
InChI=1S/C16H13I3N2O3/c17-10-7-11(18)15(20)14(19)13(10)16(24)21-9-3-1-2-8(6-9)4-5-12(22)23/h1-3,6-7H,4-5,20H2,(H,21,24)(H,22,23)
InChIKey
LYYDOVGTHINNFB-UHFFFAOYSA-N
Compound name
3-[3-[(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 207.7
[M+Na]+ 684.79522 194.3
[M-H]- 660.79872 198.5
[M+NH4]+ 679.83982 206.1
[M+K]+ 700.76916 206.4
[M+H-H2O]+ 644.80326 193.4
[M+HCOO]- 706.80420 211.0
[M+CH3COO]- 720.81985 239.7
[M+Na-2H]- 682.78067 187.6
[M]+ 661.80545 200.3
[M]- 661.80655 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.