CID 89137

21988-64-7

Structural Information

Molecular Formula
C8H21NO6P2S
SMILES
CCOP(=O)(NCCSP(=O)(OC)OC)OCC
InChI
InChI=1S/C8H21NO6P2S/c1-5-14-16(10,15-6-2)9-7-8-18-17(11,12-3)13-4/h5-8H2,1-4H3,(H,9,10)
InChIKey
ZZIQWYMSVSLETQ-UHFFFAOYSA-N
Compound name
N-diethoxyphosphoryl-2-dimethoxyphosphorylsulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.0565 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.06378 169.5
[M+Na]+ 344.04572 173.9
[M-H]- 320.04922 166.9
[M+NH4]+ 339.09032 186.3
[M+K]+ 360.01966 174.3
[M+H-H2O]+ 304.05376 158.5
[M+HCOO]- 366.05470 203.6
[M+CH3COO]- 380.07035 207.3
[M+Na-2H]- 342.03117 170.3
[M]+ 321.05595 181.0
[M]- 321.05705 181.0
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.