CID 3046222

61838-99-1

Structural Information

Molecular Formula
C14H14I4O8
SMILES
C(C(COC(=O)C1=C(C(=C(C(=C1I)I)C(=O)OCC(CO)O)I)I)O)O
InChI
InChI=1S/C14H14I4O8/c15-9-7(13(23)25-3-5(21)1-19)10(16)12(18)8(11(9)17)14(24)26-4-6(22)2-20/h5-6,19-22H,1-4H2
InChIKey
KWZFYUBVDKXQHJ-UHFFFAOYSA-N
Compound name
bis(2,3-dihydroxypropyl) 2,3,5,6-tetraiodobenzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

817.6868 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.69408 215.5
[M+Na]+ 840.67602 201.7
[M+NH4]+ 835.72062 207.5
[M+K]+ 856.64996 207.1
[M-H]- 816.67952 201.0
[M+Na-2H]- 838.66147 196.7
[M]+ 817.68625 207.2
[M]- 817.68735 207.2
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