CID 235097

2,2-dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonate

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
2
Annotation Hits

5
References

1300
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 160.1
[M+Na]+ 309.07672 168.8
[M-H]- 285.08022 168.7
[M+NH4]+ 304.12132 177.8
[M+K]+ 325.05066 169.3
[M+H-H2O]+ 269.08476 155.8
[M+HCOO]- 331.08570 176.2
[M+CH3COO]- 345.10135 194.7
[M+Na-2H]- 307.06217 164.9
[M]+ 286.08695 166.9
[M]- 286.08805 166.9
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.