CID 86588

17581-48-5

Structural Information

Molecular Formula
C12H23O4PS3
SMILES
CCCSP(=S)(C)SC(CC(=O)OCC)C(=O)OCC
InChI
InChI=1S/C12H23O4PS3/c1-5-8-19-17(4,18)20-10(12(14)16-7-3)9-11(13)15-6-2/h10H,5-9H2,1-4H3
InChIKey
HEVMDYMGSQFFHE-UHFFFAOYSA-N
Compound name
diethyl 2-[methyl(propylsulfanyl)phosphinothioyl]sulfanylbutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.04962 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.05690 175.7
[M+Na]+ 381.03884 178.2
[M-H]- 357.04234 172.6
[M+NH4]+ 376.08344 188.7
[M+K]+ 397.01278 173.4
[M+H-H2O]+ 341.04688 166.1
[M+HCOO]- 403.04782 183.0
[M+CH3COO]- 417.06347 211.5
[M+Na-2H]- 379.02429 169.6
[M]+ 358.04907 182.3
[M]- 358.05017 182.3
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.