CID 199668

Piperonal, dibenzylmercaptal

Structural Information

Molecular Formula
C22H20O2S2
SMILES
C1OC2=C(O1)C=C(C=C2)C(SCC3=CC=CC=C3)SCC4=CC=CC=C4
InChI
InChI=1S/C22H20O2S2/c1-3-7-17(8-4-1)14-25-22(26-15-18-9-5-2-6-10-18)19-11-12-20-21(13-19)24-16-23-20/h1-13,22H,14-16H2
InChIKey
KWUQLYZNZIXVAZ-UHFFFAOYSA-N
Compound name
5-[bis(benzylsulfanyl)methyl]-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.09048 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.09776 186.2
[M+Na]+ 403.07970 193.7
[M-H]- 379.08320 197.4
[M+NH4]+ 398.12430 199.0
[M+K]+ 419.05364 189.6
[M+H-H2O]+ 363.08774 179.9
[M+HCOO]- 425.08868 197.2
[M+CH3COO]- 439.10433 196.6
[M+Na-2H]- 401.06515 187.5
[M]+ 380.08993 190.8
[M]- 380.09103 190.8
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.