CID 88161

Beta-glutarate malathion

Structural Information

Molecular Formula
C13H25O6PS2
SMILES
CCC(=O)OCC(COC(=O)CC)SP(=S)(OCC)OCC
InChI
InChI=1S/C13H25O6PS2/c1-5-12(14)16-9-11(10-17-13(15)6-2)22-20(21,18-7-3)19-8-4/h11H,5-10H2,1-4H3
InChIKey
RJDHZNOONXZYKJ-UHFFFAOYSA-N
Compound name
(2-diethoxyphosphinothioylsulfanyl-3-propanoyloxypropyl) propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.083 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.090276 182.3
[M+Na]+ 395.072218 184.7
[M-H]- 371.075724 179.8
[M+NH4]+ 390.116823 195.1
[M+K]+ 411.046158 182.9
[M+H-H2O]+ 355.080260 172.9
[M+HCOO]- 417.081201 195.8
[M+CH3COO]- 431.096851 213.5
[M+Na-2H]- 393.057666 176.9
[M]+ 372.08245142 193.6
[M]- 372.08354858 193.6
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.