CID 175738

1-(4-methylsulfonylphenyl)-4-propylbicycloorthocarboxylate

Structural Information

Molecular Formula
C15H20O5S
SMILES
CCCC12COC(OC1)(OC2)C3=CC=C(C=C3)S(=O)(=O)C
InChI
InChI=1S/C15H20O5S/c1-3-8-14-9-18-15(19-10-14,20-11-14)12-4-6-13(7-5-12)21(2,16)17/h4-7H,3,8-11H2,1-2H3
InChIKey
GJISCFIWHDDVEB-UHFFFAOYSA-N
Compound name
1-(4-methylsulfonylphenyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.10315 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.11043 166.0
[M+Na]+ 335.09237 176.6
[M+NH4]+ 330.13697 177.8
[M+K]+ 351.06631 166.0
[M-H]- 311.09587 168.4
[M+Na-2H]- 333.07782 167.5
[M]+ 312.10260 169.2
[M]- 312.10370 169.2
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.