CID 216980

Brn 3008446

Structural Information

Molecular Formula
C13H14I3NO4
SMILES
CN(C1=C(C(=C(C=C1I)I)OC)I)C(=O)CCC(=O)OC
InChI
InChI=1S/C13H14I3NO4/c1-17(9(18)4-5-10(19)20-2)12-7(14)6-8(15)13(21-3)11(12)16/h6H,4-5H2,1-3H3
InChIKey
GSQOXUFZCJWJBQ-UHFFFAOYSA-N
Compound name
methyl 4-oxo-4-(2,4,6-triiodo-3-methoxy-N-methylanilino)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.8057 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.81298 193.9
[M+Na]+ 651.79492 182.6
[M+NH4]+ 646.83952 187.7
[M+K]+ 667.76886 187.3
[M-H]- 627.79842 180.0
[M+Na-2H]- 649.78037 173.5
[M]+ 628.80515 185.9
[M]- 628.80625 185.9
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.