CID 98087

Nsc 75723

Structural Information

Molecular Formula
C14H20O5S
SMILES
CC1C(OC(O1)(C)C)COS(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C14H20O5S/c1-10-5-7-12(8-6-10)20(15,16)17-9-13-11(2)18-14(3,4)19-13/h5-8,11,13H,9H2,1-4H3
InChIKey
URJNPCRTQLXDBY-UHFFFAOYSA-N
Compound name
(2,2,5-trimethyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.10315 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.11043 165.8
[M+Na]+ 323.09237 176.5
[M+NH4]+ 318.13697 173.8
[M+K]+ 339.06631 170.7
[M-H]- 299.09587 169.7
[M+Na-2H]- 321.07782 170.7
[M]+ 300.10260 169.1
[M]- 300.10370 169.1
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.