CID 15082

1456-51-5

Structural Information

Molecular Formula
C11H10I3NO3
SMILES
C1=C(C(=C(C(=C1I)CC(=O)N)I)CCC(=O)O)I
InChI
InChI=1S/C11H10I3NO3/c12-7-4-8(13)6(3-9(15)16)11(14)5(7)1-2-10(17)18/h4H,1-3H2,(H2,15,16)(H,17,18)
InChIKey
WVKMPQHDQHWOKE-UHFFFAOYSA-N
Compound name
3-[3-(2-amino-2-oxoethyl)-2,4,6-triiodophenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.7795 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.78678 186.1
[M+Na]+ 607.76872 174.8
[M+NH4]+ 602.81332 180.1
[M+K]+ 623.74266 179.6
[M-H]- 583.77222 172.1
[M+Na-2H]- 605.75417 165.7
[M]+ 584.77895 178.1
[M]- 584.78005 178.1
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.