CID 71623346

846038-01-5

Structural Information

Molecular Formula
C7H14O5S
SMILES
CC(C)(COS(=O)(=O)C)C(=O)OC
InChI
InChI=1S/C7H14O5S/c1-7(2,6(8)11-3)5-12-13(4,9)10/h5H2,1-4H3
InChIKey
YJKAGBQHXWNQHZ-UHFFFAOYSA-N
Compound name
methyl 2,2-dimethyl-3-methylsulfonyloxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

83
Patents

210.0562 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.06348 142.5
[M+Na]+ 233.04542 150.1
[M-H]- 209.04892 143.2
[M+NH4]+ 228.09002 161.8
[M+K]+ 249.01936 150.3
[M+H-H2O]+ 193.05346 138.2
[M+HCOO]- 255.05440 158.3
[M+CH3COO]- 269.07005 182.3
[M+Na-2H]- 231.03087 146.7
[M]+ 210.05565 149.6
[M]- 210.05675 149.6
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.