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 199.0
[M+Na]+ 636.75882 186.7
[M+NH4]+ 631.80342 192.0
[M+K]+ 652.73276 191.8
[M-H]- 612.76232 184.5
[M+Na-2H]- 634.74427 177.0
[M]+ 613.76905 190.5
[M]- 613.77015 190.5
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

No patent data available for this compound.