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 180.5
[M+Na]+ 385.02087 185.1
[M-H]- 361.02437 181.9
[M+NH4]+ 380.06547 192.6
[M+K]+ 400.99481 179.3
[M+H-H2O]+ 345.02891 173.4
[M+HCOO]- 407.02985 183.3
[M+CH3COO]- 421.04550 208.9
[M+Na-2H]- 383.00632 178.5
[M]+ 362.03110 185.9
[M]- 362.03220 185.9
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.