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
1
Annotation Hits

5
References

1308
Patents

286.0875 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.094776 160.1
[M+Na]+ 309.076718 168.8
[M-H]- 285.080224 168.7
[M+NH4]+ 304.121323 177.8
[M+K]+ 325.050658 169.3
[M+H-H2O]+ 269.084760 155.8
[M+HCOO]- 331.085701 176.2
[M+CH3COO]- 345.101351 194.7
[M+Na-2H]- 307.062166 164.9
[M]+ 286.08695142 166.9
[M]- 286.08804858 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

literature stripe

Patent stripe

patents stripe