CID 5355605

Meso-2,3-butanediol-bis(iodoacetate)

Structural Information

Molecular Formula
C8H12I2O4
SMILES
C[C@H]([C@H](C)OC(=O)CI)OC(=O)CI
InChI
InChI=1S/C8H12I2O4/c1-5(13-7(11)3-9)6(2)14-8(12)4-10/h5-6H,3-4H2,1-2H3/t5-,6+
InChIKey
GYSXLHFQIXJLIN-OLQVQODUSA-N
Compound name
[(2R,3S)-3-(2-iodoacetyl)oxybutan-2-yl] 2-iodoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.8825 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.88978 159.6
[M+Na]+ 448.87172 151.2
[M-H]- 424.87522 148.9
[M+NH4]+ 443.91632 167.5
[M+K]+ 464.84566 163.5
[M+H-H2O]+ 408.87976 148.6
[M+HCOO]- 470.88070 168.8
[M+CH3COO]- 484.89635 208.6
[M+Na-2H]- 446.85717 142.7
[M]+ 425.88195 158.2
[M]- 425.88305 158.2
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

No patent data available for this compound.