CID 49651

67227-35-4

Structural Information

Molecular Formula
C13H12I3N3O6
SMILES
CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CO)I)C(=O)NCC(=O)O)I
InChI
InChI=1S/C13H12I3N3O6/c1-17-12(24)6-8(14)7(13(25)18-2-5(22)23)10(16)11(9(6)15)19-4(21)3-20/h20H,2-3H2,1H3,(H,17,24)(H,18,25)(H,19,21)(H,22,23)
InChIKey
XMLNABQODRQUSO-UHFFFAOYSA-N
Compound name
2-[[3-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

686.786 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.79328 197.4
[M+Na]+ 709.77522 183.4
[M-H]- 685.77872 187.4
[M+NH4]+ 704.81982 195.3
[M+K]+ 725.74916 197.7
[M+H-H2O]+ 669.78326 184.4
[M+HCOO]- 731.78420 200.7
[M+CH3COO]- 745.79985 242.6
[M+Na-2H]- 707.76067 177.4
[M]+ 686.78545 191.5
[M]- 686.78655 191.5
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