CID 24843803

102504-59-6

Structural Information

Molecular Formula
C14H16I3NO5
SMILES
CC(C(=O)O)OCCOC1=C(C=C(C(=C1I)N(C)C(=O)C)I)I
InChI
InChI=1S/C14H16I3NO5/c1-7(14(20)21)22-4-5-23-13-10(16)6-9(15)12(11(13)17)18(3)8(2)19/h6-7H,4-5H2,1-3H3,(H,20,21)
InChIKey
IKKNTAMXVCMWKM-UHFFFAOYSA-N
Compound name
2-[2-[3-[acetyl(methyl)amino]-2,4,6-triiodophenoxy]ethoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.8163 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.82358 186.6
[M+Na]+ 681.80552 173.2
[M-H]- 657.80902 177.2
[M+NH4]+ 676.85012 186.3
[M+K]+ 697.77946 188.2
[M+H-H2O]+ 641.81356 173.8
[M+HCOO]- 703.81450 190.1
[M+CH3COO]- 717.83015 239.9
[M+Na-2H]- 679.79097 167.2
[M]+ 658.81575 183.9
[M]- 658.81685 183.9
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.