CID 211241

22730-89-8

Structural Information

Molecular Formula
C13H14I3NO5
SMILES
CC(C(=O)O)OCCOC1=C(C=C(C(=C1I)NC(=O)C)I)I
InChI
InChI=1S/C13H14I3NO5/c1-6(13(19)20)21-3-4-22-12-9(15)5-8(14)11(10(12)16)17-7(2)18/h5-6H,3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKey
VQIVOLHFBFAWBD-UHFFFAOYSA-N
Compound name
2-[2-(3-acetamido-2,4,6-triiodophenoxy)ethoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.8006 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.80788 187.2
[M+Na]+ 667.78982 173.9
[M-H]- 643.79332 177.1
[M+NH4]+ 662.83442 186.8
[M+K]+ 683.76376 188.1
[M+H-H2O]+ 627.79786 174.4
[M+HCOO]- 689.79880 190.5
[M+CH3COO]- 703.81445 236.4
[M+Na-2H]- 665.77527 168.2
[M]+ 644.80005 183.5
[M]- 644.80115 183.5
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