CID 5079566

2-(4-benzyloxy-3-methoxy-phenyl)-(1,3)dithiane

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
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 173.0
[M+Na]+ 355.07970 178.4
[M-H]- 331.08320 181.3
[M+NH4]+ 350.12430 187.1
[M+K]+ 371.05364 172.6
[M+H-H2O]+ 315.08774 164.9
[M+HCOO]- 377.08868 183.4
[M+CH3COO]- 391.10433 182.8
[M+Na-2H]- 353.06515 173.1
[M]+ 332.08993 173.4
[M]- 332.09103 173.4
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