CID 372300

Nsc647359

Structural Information

Molecular Formula
C14H20O3S2
SMILES
CC1(SCCCS1)C2=CC(=C(C(=C2)OC)OC)OC
InChI
InChI=1S/C14H20O3S2/c1-14(18-6-5-7-19-14)10-8-11(15-2)13(17-4)12(9-10)16-3/h8-9H,5-7H2,1-4H3
InChIKey
OBVMGBSOVFSAPT-UHFFFAOYSA-N
Compound name
2-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

3
Patents

300.0854 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.09268 163.4
[M+Na]+ 323.07462 169.9
[M-H]- 299.07812 169.2
[M+NH4]+ 318.11922 181.2
[M+K]+ 339.04856 166.5
[M+H-H2O]+ 283.08266 157.2
[M+HCOO]- 345.08360 173.3
[M+CH3COO]- 359.09925 200.3
[M+Na-2H]- 321.06007 164.0
[M]+ 300.08485 167.2
[M]- 300.08595 167.2
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