CID 3684854

57009-78-6

Structural Information

Molecular Formula
C18H20O2S2
SMILES
COC1=C(C=C(C=C1)C2SCCCS2)OCC3=CC=CC=C3
InChI
InChI=1S/C18H20O2S2/c1-19-16-9-8-15(18-21-10-5-11-22-18)12-17(16)20-13-14-6-3-2-4-7-14/h2-4,6-9,12,18H,5,10-11,13H2,1H3
InChIKey
DRKUGXIFXHJXGY-UHFFFAOYSA-N
Compound name
2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-dithiane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

332.09048 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.09776 169.3
[M+Na]+ 355.07970 183.2
[M+NH4]+ 350.12430 179.8
[M+K]+ 371.05364 170.7
[M-H]- 331.08320 176.9
[M+Na-2H]- 353.06515 179.1
[M]+ 332.08993 174.7
[M]- 332.09103 174.7
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