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

29
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

literature stripe

Patent stripe

patents stripe