CID 121068

1221-05-2

Structural Information

Molecular Formula
C11H11I3N2O3
SMILES
CN(C1=C(C=C(C(=C1I)N)I)I)C(=O)CCC(=O)O
InChI
InChI=1S/C11H11I3N2O3/c1-16(7(17)2-3-8(18)19)11-6(13)4-5(12)10(15)9(11)14/h4H,2-3,15H2,1H3,(H,18,19)
InChIKey
LTJAWEPNFDGFQG-UHFFFAOYSA-N
Compound name
4-(3-amino-2,4,6-triiodo-N-methylanilino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

599.7904 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.79768 178.5
[M+Na]+ 622.77962 165.7
[M-H]- 598.78312 169.2
[M+NH4]+ 617.82422 179.4
[M+K]+ 638.75356 179.8
[M+H-H2O]+ 582.78766 165.9
[M+HCOO]- 644.78860 183.2
[M+CH3COO]- 658.80425 234.5
[M+Na-2H]- 620.76507 160.0
[M]+ 599.78985 172.9
[M]- 599.79095 172.9
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.