CID 89130

O-methyl s-(o',o'-diethylphosphoramido)ethyl phenylphosphonothioate

Structural Information

Molecular Formula
C13H23NO5P2S
SMILES
CCOP(=O)(NCCSP(=O)(C1=CC=CC=C1)OC)OCC
InChI
InChI=1S/C13H23NO5P2S/c1-4-18-21(16,19-5-2)14-11-12-22-20(15,17-3)13-9-7-6-8-10-13/h6-10H,4-5,11-12H2,1-3H3,(H,14,16)
InChIKey
AEKIKDHIRXZBAA-UHFFFAOYSA-N
Compound name
N-diethoxyphosphoryl-2-[methoxy(phenyl)phosphoryl]sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.0772 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.08448 182.8
[M+Na]+ 390.06642 186.5
[M-H]- 366.06992 183.1
[M+NH4]+ 385.11102 195.9
[M+K]+ 406.04036 185.0
[M+H-H2O]+ 350.07446 170.3
[M+HCOO]- 412.07540 210.9
[M+CH3COO]- 426.09105 215.5
[M+Na-2H]- 388.05187 183.0
[M]+ 367.07665 191.8
[M]- 367.07775 191.8
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.