CID 13961

2-(3-acetamido-2,4,6-triiodophenoxy)hexanoic acid sodium salt

Structural Information

Molecular Formula
C14H16I3NO4
SMILES
CCCCC(C(=O)O)OC1=C(C=C(C(=C1I)NC(=O)C)I)I
InChI
InChI=1S/C14H16I3NO4/c1-3-4-5-10(14(20)21)22-13-9(16)6-8(15)12(11(13)17)18-7(2)19/h6,10H,3-5H2,1-2H3,(H,18,19)(H,20,21)
InChIKey
YHYJWNUPANUPSH-UHFFFAOYSA-N
Compound name
2-(3-acetamido-2,4,6-triiodophenoxy)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

642.8214 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.828676 186.6
[M+Na]+ 665.810618 173.2
[M-H]- 641.814124 176.4
[M+NH4]+ 660.855223 186.4
[M+K]+ 681.784558 187.0
[M+H-H2O]+ 625.818660 174.0
[M+HCOO]- 687.819601 189.7
[M+CH3COO]- 701.835251 236.8
[M+Na-2H]- 663.796066 167.4
[M]+ 642.82085142 182.4
[M]- 642.82194858 182.4
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

patents stripe