CID 168067

22787-58-2

Structural Information

Molecular Formula
C12H20NO4PS
SMILES
CCN1C(=CC(=CC1=O)OP(=S)(OCC)OCC)C
InChI
InChI=1S/C12H20NO4PS/c1-5-13-10(4)8-11(9-12(13)14)17-18(19,15-6-2)16-7-3/h8-9H,5-7H2,1-4H3
InChIKey
PBGVXQIFFWNDCD-UHFFFAOYSA-N
Compound name
4-diethoxyphosphinothioyloxy-1-ethyl-6-methylpyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.08505 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.09233 165.9
[M+Na]+ 328.07427 174.4
[M-H]- 304.07777 167.5
[M+NH4]+ 323.11887 181.3
[M+K]+ 344.04821 172.0
[M+H-H2O]+ 288.08231 156.6
[M+HCOO]- 350.08325 188.1
[M+CH3COO]- 364.09890 204.1
[M+Na-2H]- 326.05972 165.0
[M]+ 305.08450 175.5
[M]- 305.08560 175.5
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.