CID 462910

Nsc661754

Structural Information

Molecular Formula
C9H14O5S2
SMILES
CC(=O)OCC1(CSS(=O)C1)COC(=O)C
InChI
InChI=1S/C9H14O5S2/c1-7(10)13-3-9(4-14-8(2)11)5-15-16(12)6-9/h3-6H2,1-2H3
InChIKey
HJCSGUIXLJKZOM-UHFFFAOYSA-N
Compound name
[4-(acetyloxymethyl)-1-oxodithiolan-4-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

266.02826 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.03554 156.7
[M+Na]+ 289.01748 163.2
[M-H]- 265.02098 159.6
[M+NH4]+ 284.06208 177.2
[M+K]+ 304.99142 161.7
[M+H-H2O]+ 249.02552 152.7
[M+HCOO]- 311.02646 167.4
[M+CH3COO]- 325.04211 189.4
[M+Na-2H]- 287.00293 155.3
[M]+ 266.02771 162.2
[M]- 266.02881 162.2
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.