CID 3033584

2,3-diiodo-2-buten-1,4-diol iodoacetate

Structural Information

Molecular Formula
C8H8I4O4
SMILES
C(/C(=C(/COC(=O)CI)\I)/I)OC(=O)CI
InChI
InChI=1S/C8H8I4O4/c9-1-7(13)15-3-5(11)6(12)4-16-8(14)2-10/h1-4H2/b6-5+
InChIKey
DRYAKXHQXKECDP-AATRIKPKSA-N
Compound name
[(E)-2,3-diiodo-4-(2-iodoacetyl)oxybut-2-enyl] 2-iodoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

675.6601 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.66738 160.7
[M+Na]+ 698.64932 145.9
[M-H]- 674.65282 152.2
[M+NH4]+ 693.69392 159.9
[M+K]+ 714.62326 161.2
[M+H-H2O]+ 658.65736 150.8
[M+HCOO]- 720.65830 160.9
[M+CH3COO]- 734.67395 237.2
[M+Na-2H]- 696.63477 143.7
[M]+ 675.65955 156.6
[M]- 675.66065 156.6
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.