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 177.6
[M+Na]+ 651.79492 165.2
[M-H]- 627.79842 169.1
[M+NH4]+ 646.83952 178.7
[M+K]+ 667.76886 180.0
[M+H-H2O]+ 611.80296 165.0
[M+HCOO]- 673.80390 182.9
[M+CH3COO]- 687.81955 237.5
[M+Na-2H]- 649.78037 159.9
[M]+ 628.80515 175.5
[M]- 628.80625 175.5
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.