CID 55328

Brl 655

Structural Information

Molecular Formula
C14H18O5S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC(CSC(=O)C)CSC(=O)C
InChI
InChI=1S/C14H18O5S3/c1-10-4-6-14(7-5-10)22(17,18)19-13(8-20-11(2)15)9-21-12(3)16/h4-7,13H,8-9H2,1-3H3
InChIKey
UYONYIDFTVVHJA-UHFFFAOYSA-N
Compound name
S-[3-acetylsulfanyl-2-(4-methylphenyl)sulfonyloxypropyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.03165 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.03893 179.3
[M+Na]+ 385.02087 186.2
[M+NH4]+ 380.06547 184.5
[M+K]+ 400.99481 177.9
[M-H]- 361.02437 178.1
[M+Na-2H]- 383.00632 180.4
[M]+ 362.03110 181.0
[M]- 362.03220 181.0
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.