CID 53966326

(+/-)-(1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate

Structural Information

Molecular Formula
C12H16O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2COCCO2
InChI
InChI=1S/C12H16O5S/c1-10-2-4-12(5-3-10)18(13,14)17-9-11-8-15-6-7-16-11/h2-5,11H,6-9H2,1H3
InChIKey
JOMHMWCSNNGYNP-UHFFFAOYSA-N
Compound name
1,4-dioxan-2-ylmethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

141
Patents

272.07184 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.07912 157.1
[M+Na]+ 295.06106 168.5
[M+NH4]+ 290.10566 164.3
[M+K]+ 311.03500 162.4
[M-H]- 271.06456 161.9
[M+Na-2H]- 293.04651 162.3
[M]+ 272.07129 160.6
[M]- 272.07239 160.6
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

patents stripe