CID 235097

7305-59-1

Structural Information

Molecular Formula
C13H18O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2COC(O2)(C)C
InChI
InChI=1S/C13H18O5S/c1-10-4-6-12(7-5-10)19(14,15)17-9-11-8-16-13(2,3)18-11/h4-7,11H,8-9H2,1-3H3
InChIKey
SRKDUHUULIWXFT-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1273
Patents

286.0875 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.09478 161.6
[M+Na]+ 309.07672 172.1
[M+NH4]+ 304.12132 169.8
[M+K]+ 325.05066 166.4
[M-H]- 285.08022 165.5
[M+Na-2H]- 307.06217 167.0
[M]+ 286.08695 164.8
[M]- 286.08805 164.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe