Metabolite Malathion dicarboxylic acid

Name

Malathion dicarboxylic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

M523N0T44K

CAS number

Not Available

Weight

Average: 274.252
Monoisotopic: 273.973465976

Chemical Formula

C₆H₁₁O₆PS₂

InChI Key

NIUNKPWHNGMQRE-UHFFFAOYSA-N

InChI

InChI=1S/C6H11O6PS2/c1-11-13(14,12-2)15-4(6(9)10)3-5(7)8/h4H,3H2,1-2H3,(H,7,8)(H,9,10)

IUPAC Name

2-{[dimethoxy(sulfanylidene)-lambda5-phosphanyl]sulfanyl}butanedioic acid

SMILES

COP(=S)(OC)SC(CC(O)=O)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-05xu-5890000000-6557719b56fb3f44f0d3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0900000000-0e4bcaaac70dc5a77a79
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05fr-0900000000-a9c722766e44fba692ce
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0900000000-dfe54881797933b39518
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-2900000000-cbf97c23fa42c8cfbc9a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-f0eb33878be0596e12cb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fk9-0900000000-4bc69543f007a0d4ad7e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	157.5612	predicted	DarkChem Lite v0.1.0
[M-H]-	146.27794	predicted	DeepCCS 1.0 (2019)
[M+H]+	149.5955	predicted	DeepCCS 1.0 (2019)
[M+Na]+	158.86914	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties