CID 32503

2-(2-methoxyphenyl)-1,3-dithiane

Structural Information

Molecular Formula
C11H14OS2
SMILES
COC1=CC=CC=C1C2SCCCS2
InChI
InChI=1S/C11H14OS2/c1-12-10-6-3-2-5-9(10)11-13-7-4-8-14-11/h2-3,5-6,11H,4,7-8H2,1H3
InChIKey
MDUCGIRKSXVGBH-UHFFFAOYSA-N
Compound name
2-(2-methoxyphenyl)-1,3-dithiane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

226.04861 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.05589 145.0
[M+Na]+ 249.03783 151.3
[M-H]- 225.04133 150.8
[M+NH4]+ 244.08243 163.7
[M+K]+ 265.01177 147.0
[M+H-H2O]+ 209.04587 138.7
[M+HCOO]- 271.04681 155.8
[M+CH3COO]- 285.06246 156.7
[M+Na-2H]- 247.02328 146.0
[M]+ 226.04806 143.9
[M]- 226.04916 143.9
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