Metabolite Malathion monocarboxylic acid

Name

Malathion monocarboxylic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 302.305
Monoisotopic: 302.004766104

Chemical Formula

C₈H₁₅O₆PS₂

InChI Key

FARGSBYVTRDSKX-UHFFFAOYSA-N

InChI

InChI=1S/C8H15O6PS2/c1-4-14-8(11)6(5-7(9)10)17-15(16,12-2)13-3/h6H,4-5H2,1-3H3,(H,9,10)

IUPAC Name

3-{[dimethoxy(sulfanylidene)-lambda5-phosphanyl]sulfanyl}-4-ethoxy-4-oxobutanoic acid

SMILES

CCOC(=O)C(CC(O)=O)SP(=S)(OC)OC

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-004i-5390000000-9ff17fa6d1f9e705eed5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fk9-1913000000-66ed7756827114d33005
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0908000000-9f179e941ad91a08b391
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-3900000000-dfe08b9a79ae44618023
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-1900000000-f3104b6f3c9a7fd79c0f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0900000000-24d6c3b48e92a5e85aed
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00fr-0900000000-0bd8660a4c5ac8948073

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	167.8110946	predicted	DarkChem Lite v0.1.0
[M-H]-	153.33742	predicted	DeepCCS 1.0 (2019)
[M+H]+	170.0170946	predicted	DarkChem Lite v0.1.0
[M+H]+	155.69542	predicted	DeepCCS 1.0 (2019)
[M+Na]+	168.2870946	predicted	DarkChem Lite v0.1.0
[M+Na]+	161.78856	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties