CID 50928

2-(3,4-dimethoxyphenyl)-1,3-dithiolane

Structural Information

Molecular Formula
C11H14O2S2
SMILES
COC1=C(C=C(C=C1)C2SCCS2)OC
InChI
InChI=1S/C11H14O2S2/c1-12-9-4-3-8(7-10(9)13-2)11-14-5-6-15-11/h3-4,7,11H,5-6H2,1-2H3
InChIKey
GCEOBMQOSMEWSN-UHFFFAOYSA-N
Compound name
2-(3,4-dimethoxyphenyl)-1,3-dithiolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

242.04352 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.05080 150.9
[M+Na]+ 265.03274 159.3
[M-H]- 241.03624 157.8
[M+NH4]+ 260.07734 171.4
[M+K]+ 281.00668 155.8
[M+H-H2O]+ 225.04078 145.5
[M+HCOO]- 287.04172 164.2
[M+CH3COO]- 301.05737 188.4
[M+Na-2H]- 263.01819 149.8
[M]+ 242.04297 154.1
[M]- 242.04407 154.1
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