CID 9882105

Treosulfan

Structural Information

Molecular Formula
C6H14O8S2
SMILES
CS(=O)(=O)OC[C@@H]([C@H](COS(=O)(=O)C)O)O
InChI
InChI=1S/C6H14O8S2/c1-15(9,10)13-3-5(7)6(8)4-14-16(2,11)12/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKey
YCPOZVAOBBQLRI-WDSKDSINSA-N
Compound name
[(2S,3S)-2,3-dihydroxy-4-methylsulfonyloxybutyl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

386
References

23576
Patents

278.013 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.020276 155.0
[M+Na]+ 301.002218 159.9
[M-H]- 277.005724 151.6
[M+NH4]+ 296.046823 169.0
[M+K]+ 316.976158 158.1
[M+H-H2O]+ 261.010260 149.8
[M+HCOO]- 323.011201 161.8
[M+CH3COO]- 337.026851 186.5
[M+Na-2H]- 298.987666 157.0
[M]+ 278.01245142 161.2
[M]- 278.01354858 161.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe