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
3
Annotation Hits

0
References

778
Patents

629.7646 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.771876 183.0
[M+Na]+ 652.753818 170.2
[M-H]- 628.757324 173.0
[M+NH4]+ 647.798423 182.6
[M+K]+ 668.727758 184.1
[M+H-H2O]+ 612.761860 170.6
[M+HCOO]- 674.762801 186.7
[M+CH3COO]- 688.778451 234.8
[M+Na-2H]- 650.739266 164.3
[M]+ 629.76405142 177.2
[M]- 629.76514858 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

patents stripe