CID 216974

Brn 3009635

Structural Information

Molecular Formula
C14H16I3NO4
SMILES
CCCOC1=C(C=C(C(=C1I)N(C)C(=O)CCC(=O)O)I)I
InChI
InChI=1S/C14H16I3NO4/c1-3-6-22-14-9(16)7-8(15)13(12(14)17)18(2)10(19)4-5-11(20)21/h7H,3-6H2,1-2H3,(H,20,21)
InChIKey
XOBYLEDTTFEIGW-UHFFFAOYSA-N
Compound name
4-oxo-4-(2,4,6-triiodo-N-methyl-3-propoxyanilino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.8214 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.828676 184.3
[M+Na]+ 665.810618 171.2
[M-H]- 641.814124 174.8
[M+NH4]+ 660.855223 184.5
[M+K]+ 681.784558 185.4
[M+H-H2O]+ 625.818660 171.5
[M+HCOO]- 687.819601 188.3
[M+CH3COO]- 701.835251 238.2
[M+Na-2H]- 663.796066 165.6
[M]+ 642.82085142 181.2
[M]- 642.82194858 181.2
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.