CID 211235

22708-53-8

Structural Information

Molecular Formula
C17H15I3N2O3
SMILES
C1=CC(=CC(=C1)NC(=O)C2=C(C(=C(C=C2I)I)N)I)CCCC(=O)O
InChI
InChI=1S/C17H15I3N2O3/c18-11-8-12(19)16(21)15(20)14(11)17(25)22-10-5-1-3-9(7-10)4-2-6-13(23)24/h1,3,5,7-8H,2,4,6,21H2,(H,22,25)(H,23,24)
InChIKey
XQLBKXTXLFNMAR-UHFFFAOYSA-N
Compound name
4-[3-[(3-amino-2,4,6-triiodobenzoyl)amino]phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

675.8217 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.82898 211.6
[M+Na]+ 698.81092 197.9
[M-H]- 674.81442 202.3
[M+NH4]+ 693.85552 209.6
[M+K]+ 714.78486 209.9
[M+H-H2O]+ 658.81896 197.2
[M+HCOO]- 720.81990 214.7
[M+CH3COO]- 734.83555 241.4
[M+Na-2H]- 696.79637 191.1
[M]+ 675.82115 204.4
[M]- 675.82225 204.4
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.