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: 24331
Patents: 278.013 Da
Monoisotopic Mass: -2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	279.02028	155.0
[M+Na]+	301.00222	159.9
[M-H]-	277.00572	151.6
[M+NH4]+	296.04682	169.0
[M+K]+	316.97616	158.1
[M+H-H2O]+	261.01026	149.8
[M+HCOO]-	323.01120	161.8
[M+CH3COO]-	337.02685	186.5
[M+Na-2H]-	298.98767	157.0
[M]+	278.01245	161.2
[M]-	278.01355	161.2

Literature stripe

literature stripe

Patent stripe

patents stripe