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 163.7
[M+Na]+ 323.09237 172.7
[M-H]- 299.09587 172.5
[M+NH4]+ 318.13697 181.1
[M+K]+ 339.06631 173.0
[M+H-H2O]+ 283.10041 159.5
[M+HCOO]- 345.10135 179.4
[M+CH3COO]- 359.11700 198.9
[M+Na-2H]- 321.07782 167.5
[M]+ 300.10260 171.2
[M]- 300.10370 171.2
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.