CID 38528

40590-65-6

Structural Information

Molecular Formula
C11H9I3N2O4
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)CC(=O)N)I
InChI
InChI=1S/C11H9I3N2O4/c1-3(17)16-10-8(13)4(2-5(15)18)7(12)6(9(10)14)11(19)20/h2H2,1H3,(H2,15,18)(H,16,17)(H,19,20)
InChIKey
NDQMXNVDCKNYTF-UHFFFAOYSA-N
Compound name
3-acetamido-5-(2-amino-2-oxoethyl)-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.7696 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.77688 179.6
[M+Na]+ 636.75882 167.1
[M-H]- 612.76232 169.9
[M+NH4]+ 631.80342 179.8
[M+K]+ 652.73276 180.9
[M+H-H2O]+ 596.76686 167.3
[M+HCOO]- 658.76780 183.6
[M+CH3COO]- 672.78345 234.9
[M+Na-2H]- 634.74427 160.5
[M]+ 613.76905 173.6
[M]- 613.77015 173.6
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.