CID 32297

24340-16-7

Structural Information

Molecular Formula
C14H16I3NO4
SMILES
CCC(C(=O)O)OC1=C(C=C(C(=C1I)N(CC)C(=O)C)I)I
InChI
InChI=1S/C14H16I3NO4/c1-4-10(14(20)21)22-13-9(16)6-8(15)12(11(13)17)18(5-2)7(3)19/h6,10H,4-5H2,1-3H3,(H,20,21)
InChIKey
DNUASVBVGIYWCJ-UHFFFAOYSA-N
Compound name
2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.8214 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.828676 182.0
[M+Na]+ 665.810618 168.8
[M-H]- 641.814124 172.7
[M+NH4]+ 660.855223 182.2
[M+K]+ 681.784558 183.4
[M+H-H2O]+ 625.818660 169.4
[M+HCOO]- 687.819601 185.5
[M+CH3COO]- 701.835251 238.7
[M+Na-2H]- 663.796066 162.8
[M]+ 642.82085142 178.6
[M]- 642.82194858 178.6
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.