CID 474235

2,3-bis(propanoylsulfanyl)propyl propanoate

Structural Information

Molecular Formula
C12H20O4S2
SMILES
CCC(=O)OCC(CSC(=O)CC)SC(=O)CC
InChI
InChI=1S/C12H20O4S2/c1-4-10(13)16-7-9(18-12(15)6-3)8-17-11(14)5-2/h9H,4-8H2,1-3H3
InChIKey
LCYAZTVPGWBXLU-UHFFFAOYSA-N
Compound name
2,3-bis(propanoylsulfanyl)propyl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.0803 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.08758 167.2
[M+Na]+ 315.06952 170.8
[M-H]- 291.07302 166.2
[M+NH4]+ 310.11412 182.8
[M+K]+ 331.04346 168.2
[M+H-H2O]+ 275.07756 160.8
[M+HCOO]- 337.07850 174.9
[M+CH3COO]- 351.09415 200.0
[M+Na-2H]- 313.05497 162.0
[M]+ 292.07975 174.2
[M]- 292.08085 174.2
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.