CID 30783

2-(3-(3-oxomorpholino)-2,4,6-triiodophenyl)butyric acid sodium salt

Structural Information

Molecular Formula
C14H14I3NO4
SMILES
CCC(C1=C(C(=C(C=C1I)I)N2CCOCC2=O)I)C(=O)O
InChI
InChI=1S/C14H14I3NO4/c1-2-7(14(20)21)11-8(15)5-9(16)13(12(11)17)18-3-4-22-6-10(18)19/h5,7H,2-4,6H2,1H3,(H,20,21)
InChIKey
MHJYKZZZXYMURV-UHFFFAOYSA-N
Compound name
2-[2,4,6-triiodo-3-(3-oxomorpholin-4-yl)phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.8057 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.81298 182.3
[M+Na]+ 663.79492 169.1
[M-H]- 639.79842 172.7
[M+NH4]+ 658.83952 180.4
[M+K]+ 679.76886 182.9
[M+H-H2O]+ 623.80296 168.9
[M+HCOO]- 685.80390 182.4
[M+CH3COO]- 699.81955 234.4
[M+Na-2H]- 661.78037 164.0
[M]+ 640.80515 175.7
[M]- 640.80625 175.7
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.