CID 210586

21327-31-1

Structural Information

Molecular Formula
C13H22NO4PS
SMILES
CCCN1C(=CC(=CC1=O)OP(=S)(OCC)OCC)C
InChI
InChI=1S/C13H22NO4PS/c1-5-8-14-11(4)9-12(10-13(14)15)18-19(20,16-6-2)17-7-3/h9-10H,5-8H2,1-4H3
InChIKey
HKRGNMRSLBMGGM-UHFFFAOYSA-N
Compound name
4-diethoxyphosphinothioyloxy-6-methyl-1-propylpyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.1007 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.10798 170.5
[M+Na]+ 342.08992 178.5
[M-H]- 318.09342 171.9
[M+NH4]+ 337.13452 185.3
[M+K]+ 358.06386 175.9
[M+H-H2O]+ 302.09796 161.0
[M+HCOO]- 364.09890 192.3
[M+CH3COO]- 378.11455 207.0
[M+Na-2H]- 340.07537 169.1
[M]+ 319.10015 180.4
[M]- 319.10125 180.4
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.