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 201.0
[M+Na]+ 840.67602 185.6
[M-H]- 816.67952 191.9
[M+NH4]+ 835.72062 196.7
[M+K]+ 856.64996 200.4
[M+H-H2O]+ 800.68406 189.9
[M+HCOO]- 862.68500 197.9
[M+CH3COO]- 876.70065 245.1
[M+Na-2H]- 838.66147 179.8
[M]+ 817.68625 196.2
[M]- 817.68735 196.2
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