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

2
Patents

642.8214 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.82868 186.6
[M+Na]+ 665.81062 173.2
[M-H]- 641.81412 176.4
[M+NH4]+ 660.85522 186.4
[M+K]+ 681.78456 187.0
[M+H-H2O]+ 625.81866 174.0
[M+HCOO]- 687.81960 189.7
[M+CH3COO]- 701.83525 236.8
[M+Na-2H]- 663.79607 167.4
[M]+ 642.82085 182.4
[M]- 642.82195 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