CID 17423

Demephion-s

Structural Information

Molecular Formula
C5H13O3PS2
SMILES
COP(=O)(OC)SCCSC
InChI
InChI=1S/C5H13O3PS2/c1-7-9(6,8-2)11-5-4-10-3/h4-5H2,1-3H3
InChIKey
PSTWJANBJOHFQJ-UHFFFAOYSA-N
Compound name
1-dimethoxyphosphorylsulfanyl-2-methylsulfanylethane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5004
Patents

216.00438 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.01166 141.0
[M+Na]+ 238.99360 148.0
[M-H]- 214.99710 140.2
[M+NH4]+ 234.03820 160.7
[M+K]+ 254.96754 146.3
[M+H-H2O]+ 199.00164 133.2
[M+HCOO]- 261.00258 159.0
[M+CH3COO]- 275.01823 185.3
[M+Na-2H]- 236.97905 140.4
[M]+ 216.00383 148.6
[M]- 216.00493 148.6
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.