CID 57722840

(s)-(1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate

Structural Information

Molecular Formula
C12H16O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2COCCO2
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/t11-/m0/s1
InChIKey
JOMHMWCSNNGYNP-NSHDSACASA-N
Compound name
[(2S)-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
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 156.8
[M+Na]+ 295.06106 163.0
[M-H]- 271.06456 164.5
[M+NH4]+ 290.10566 170.6
[M+K]+ 311.03500 163.4
[M+H-H2O]+ 255.06910 150.2
[M+HCOO]- 317.07004 171.0
[M+CH3COO]- 331.08569 191.5
[M+Na-2H]- 293.04651 162.3
[M]+ 272.07129 159.9
[M]- 272.07239 159.9
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