CID 23681

Glycerol-tris(iodoacetate)

Structural Information

Molecular Formula
C9H11I3O6
SMILES
C(C(COC(=O)CI)OC(=O)CI)OC(=O)CI
InChI
InChI=1S/C9H11I3O6/c10-1-7(13)16-4-6(18-9(15)3-12)5-17-8(14)2-11/h6H,1-5H2
InChIKey
NSGOBVLOLGZLSI-UHFFFAOYSA-N
Compound name
2,3-bis[(2-iodoacetyl)oxy]propyl 2-iodoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.769 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.77628 167.6
[M+Na]+ 618.75822 154.0
[M-H]- 594.76172 156.3
[M+NH4]+ 613.80282 168.9
[M+K]+ 634.73216 169.5
[M+H-H2O]+ 578.76626 155.9
[M+HCOO]- 640.76720 171.5
[M+CH3COO]- 654.78285 227.9
[M+Na-2H]- 616.74367 150.2
[M]+ 595.76845 165.8
[M]- 595.76955 165.8
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.