CID 203703

O,o-dimethylphosphonothionate of eugenol

Structural Information

Molecular Formula
C12H17O4PS
SMILES
COC1=C(C=CC(=C1)CC=C)OP(=S)(OC)OC
InChI
InChI=1S/C12H17O4PS/c1-5-6-10-7-8-11(12(9-10)13-2)16-17(18,14-3)15-4/h5,7-9H,1,6H2,2-4H3
InChIKey
LQMFKTABFMOAHR-UHFFFAOYSA-N
Compound name
dimethoxy-(2-methoxy-4-prop-2-enylphenoxy)-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.0585 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.06578 162.2
[M+Na]+ 311.04772 170.0
[M-H]- 287.05122 165.0
[M+NH4]+ 306.09232 179.3
[M+K]+ 327.02166 167.7
[M+H-H2O]+ 271.05576 153.5
[M+HCOO]- 333.05670 185.7
[M+CH3COO]- 347.07235 200.1
[M+Na-2H]- 309.03317 162.0
[M]+ 288.05795 171.1
[M]- 288.05905 171.1
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.