CID 59223

2-(4-methoxy-o-tolyl)-1,3-dithiolane

Structural Information

Molecular Formula
C11H14OS2
SMILES
CC1=C(C=CC(=C1)OC)C2SCCS2
InChI
InChI=1S/C11H14OS2/c1-8-7-9(12-2)3-4-10(8)11-13-5-6-14-11/h3-4,7,11H,5-6H2,1-2H3
InChIKey
PWMHSSUZLMTEDV-UHFFFAOYSA-N
Compound name
2-(4-methoxy-2-methylphenyl)-1,3-dithiolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 147.1
[M+Na]+ 249.03783 155.7
[M-H]- 225.04133 154.0
[M+NH4]+ 244.08243 168.3
[M+K]+ 265.01177 151.8
[M+H-H2O]+ 209.04587 141.8
[M+HCOO]- 271.04681 160.1
[M+CH3COO]- 285.06246 160.1
[M+Na-2H]- 247.02328 145.8
[M]+ 226.04806 148.9
[M]- 226.04916 148.9
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

No patent data available for this compound.