CID 208647

Stauffer r-14016

Structural Information

Molecular Formula
C12H23O6PS4
SMILES
CCOP(=S)(OCC)SC(CC(=O)OCSC)C(=O)OCSC
InChI
InChI=1S/C12H23O6PS4/c1-5-17-19(20,18-6-2)23-10(12(14)16-9-22-4)7-11(13)15-8-21-3/h10H,5-9H2,1-4H3
InChIKey
WLHMFXXWUZOPDO-UHFFFAOYSA-N
Compound name
bis(methylsulfanylmethyl) 2-diethoxyphosphinothioylsulfanylbutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.0115 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.01878 187.5
[M+Na]+ 445.00072 188.0
[M-H]- 421.00422 182.6
[M+NH4]+ 440.04532 196.6
[M+K]+ 460.97466 181.4
[M+H-H2O]+ 405.00876 176.9
[M+HCOO]- 467.00970 189.3
[M+CH3COO]- 481.02535 220.1
[M+Na-2H]- 442.98617 183.3
[M]+ 422.01095 193.3
[M]- 422.01205 193.3
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.