CID 19777538

22871-58-5

Structural Information

Molecular Formula
C10H9I3N2O4
SMILES
C(CO)NC(=O)C1=C(C(=C(C(=C1I)N)I)C(=O)O)I
InChI
InChI=1S/C10H9I3N2O4/c11-5-3(9(17)15-1-2-16)6(12)8(14)7(13)4(5)10(18)19/h16H,1-2,14H2,(H,15,17)(H,18,19)
InChIKey
WGLWRCXOMJLZME-UHFFFAOYSA-N
Compound name
3-amino-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

601.7696 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.77688 182.1
[M+Na]+ 624.75882 169.5
[M-H]- 600.76232 171.7
[M+NH4]+ 619.80342 182.3
[M+K]+ 640.73276 183.0
[M+H-H2O]+ 584.76686 169.7
[M+HCOO]- 646.76780 185.8
[M+CH3COO]- 660.78345 231.8
[M+Na-2H]- 622.74427 163.3
[M]+ 601.76905 175.4
[M]- 601.77015 175.4
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.