CID 2478

Busulfan

Structural Information

Molecular Formula
C6H14O6S2
SMILES
CS(=O)(=O)OCCCCOS(=O)(=O)C
InChI
InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3
InChIKey
COVZYZSDYWQREU-UHFFFAOYSA-N
Compound name
4-methylsulfonyloxybutyl methanesulfonate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

6056
References

17133
Patents

246.02318 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.03046 150.7
[M+Na]+ 269.01240 158.1
[M-H]- 245.01590 150.6
[M+NH4]+ 264.05700 168.0
[M+K]+ 284.98634 155.9
[M+H-H2O]+ 229.02044 145.4
[M+HCOO]- 291.02138 162.2
[M+CH3COO]- 305.03703 185.3
[M+Na-2H]- 266.99785 154.2
[M]+ 246.02263 159.0
[M]- 246.02373 159.0
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