CID 23565516

204254-84-2

Structural Information

Molecular Formula
C13H20O7S
SMILES
CCOC(=O)C1=CC2C(C(C1)OS(=O)(=O)C)OC(O2)(C)C
InChI
InChI=1S/C13H20O7S/c1-5-17-12(14)8-6-9-11(19-13(2,3)18-9)10(7-8)20-21(4,15)16/h6,9-11H,5,7H2,1-4H3
InChIKey
VSLJKWHERQGBEK-UHFFFAOYSA-N
Compound name
ethyl 2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.093 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.10028 165.8
[M+Na]+ 343.08222 173.6
[M-H]- 319.08572 171.5
[M+NH4]+ 338.12682 183.1
[M+K]+ 359.05616 175.4
[M+H-H2O]+ 303.09026 162.9
[M+HCOO]- 365.09120 178.1
[M+CH3COO]- 379.10685 202.1
[M+Na-2H]- 341.06767 170.2
[M]+ 320.09245 174.6
[M]- 320.09355 174.6
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.