CID 208823

Ioxotrizoic acid

Structural Information

Molecular Formula
C11H9I3N2O5
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)CO)I
InChI
InChI=1S/C11H9I3N2O5/c1-3(18)15-9-6(12)5(11(20)21)7(13)10(8(9)14)16-4(19)2-17/h17H,2H2,1H3,(H,15,18)(H,16,19)(H,20,21)
InChIKey
KISFRFNQZTVXGT-UHFFFAOYSA-N
Compound name
3-acetamido-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

771
Patents

629.7646 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.77188 183.0
[M+Na]+ 652.75382 170.2
[M-H]- 628.75732 173.0
[M+NH4]+ 647.79842 182.6
[M+K]+ 668.72776 184.1
[M+H-H2O]+ 612.76186 170.6
[M+HCOO]- 674.76280 186.7
[M+CH3COO]- 688.77845 234.8
[M+Na-2H]- 650.73927 164.3
[M]+ 629.76405 177.2
[M]- 629.76515 177.2
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.