CID 474230

2,3-diacetylthio-1-(acetylthiomethyl)propyl acetate

Structural Information

Molecular Formula
C12H18O5S3
SMILES
CC(=O)OC(CSC(=O)C)C(CSC(=O)C)SC(=O)C
InChI
InChI=1S/C12H18O5S3/c1-7(13)17-11(5-18-8(2)14)12(20-10(4)16)6-19-9(3)15/h11-12H,5-6H2,1-4H3
InChIKey
WARWSKBKLDEUDZ-UHFFFAOYSA-N
Compound name
1,3,4-tris(acetylsulfanyl)butan-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.03165 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.03893 174.5
[M+Na]+ 361.02087 176.5
[M-H]- 337.02437 172.3
[M+NH4]+ 356.06547 187.1
[M+K]+ 376.99481 172.6
[M+H-H2O]+ 321.02891 167.7
[M+HCOO]- 383.02985 174.1
[M+CH3COO]- 397.04550 207.2
[M+Na-2H]- 359.00632 167.8
[M]+ 338.03110 179.8
[M]- 338.03220 179.8
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.