CID 38669

2-(2,4,6-trimethoxyphenyl)-1,3-dithiolane

Structural Information

Molecular Formula
C12H16O3S2
SMILES
COC1=CC(=C(C(=C1)OC)C2SCCS2)OC
InChI
InChI=1S/C12H16O3S2/c1-13-8-6-9(14-2)11(10(7-8)15-3)12-16-4-5-17-12/h6-7,12H,4-5H2,1-3H3
InChIKey
FEAVSZFZLRRONC-UHFFFAOYSA-N
Compound name
2-(2,4,6-trimethoxyphenyl)-1,3-dithiolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

272.05408 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.06136 158.3
[M+Na]+ 295.04330 166.6
[M-H]- 271.04680 165.2
[M+NH4]+ 290.08790 177.6
[M+K]+ 311.01724 163.4
[M+H-H2O]+ 255.05134 152.7
[M+HCOO]- 317.05228 171.3
[M+CH3COO]- 331.06793 194.5
[M+Na-2H]- 293.02875 156.4
[M]+ 272.05353 163.6
[M]- 272.05463 163.6
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

No patent data available for this compound.