CID 474236

[2-acetylsulfanyl-3-(2-acetylsulfanylpropylsulfanyl)propyl] acetate

Structural Information

Molecular Formula
C12H20O4S3
SMILES
CC(CSCC(COC(=O)C)SC(=O)C)SC(=O)C
InChI
InChI=1S/C12H20O4S3/c1-8(18-10(3)14)6-17-7-12(19-11(4)15)5-16-9(2)13/h8,12H,5-7H2,1-4H3
InChIKey
RPMURNWCLVFZRH-UHFFFAOYSA-N
Compound name
[2-acetylsulfanyl-3-(2-acetylsulfanylpropylsulfanyl)propyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.05237 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.05965 172.1
[M+Na]+ 347.04159 174.4
[M-H]- 323.04509 169.9
[M+NH4]+ 342.08619 185.6
[M+K]+ 363.01553 170.1
[M+H-H2O]+ 307.04963 165.2
[M+HCOO]- 369.05057 172.3
[M+CH3COO]- 383.06622 205.9
[M+Na-2H]- 345.02704 165.7
[M]+ 324.05182 177.3
[M]- 324.05292 177.3
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.