CID 580760

Malathion alpha-monoacid

Structural Information

Molecular Formula
C8H15O6PS2
SMILES
CCOC(=O)CC(C(=O)O)SP(=S)(OC)OC
InChI
InChI=1S/C8H15O6PS2/c1-4-14-7(9)5-6(8(10)11)17-15(16,12-2)13-3/h6H,4-5H2,1-3H3,(H,10,11)
InChIKey
AJSJFDUIZFXAQY-UHFFFAOYSA-N
Compound name
2-dimethoxyphosphinothioylsulfanyl-4-ethoxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

302.00476 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.01204 160.7
[M+Na]+ 324.99398 164.6
[M-H]- 300.99748 157.5
[M+NH4]+ 320.03858 175.4
[M+K]+ 340.96792 163.0
[M+H-H2O]+ 285.00202 152.3
[M+HCOO]- 347.00296 174.2
[M+CH3COO]- 361.01861 197.3
[M+Na-2H]- 322.97943 156.9
[M]+ 302.00421 168.3
[M]- 302.00531 168.3
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

patents stripe