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 175.4
[M+Na]+ 607.76872 162.9
[M-H]- 583.77222 165.1
[M+NH4]+ 602.81332 176.4
[M+K]+ 623.74266 176.2
[M+H-H2O]+ 567.77676 163.1
[M+HCOO]- 629.77770 179.2
[M+CH3COO]- 643.79335 230.0
[M+Na-2H]- 605.75417 157.1
[M]+ 584.77895 169.5
[M]- 584.78005 169.5
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.