CID 561

1-phospho-2,3-diketo-5-s-methylthiopentane

Structural Information

Molecular Formula

C₆H₁₁O₆PS

SMILES

CSCCC(=O)C(=O)COP(=O)(O)O

InChI

InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h2-4H2,1H3,(H2,9,10,11)

InChIKey

HKEAOVFNWRDVAJ-UHFFFAOYSA-N

Compound name

(5-methylsulfanyl-2,3-dioxopentyl) dihydrogen phosphate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 12
Patents: 242.0014 Da
Monoisotopic Mass: -1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	243.00868	148.6
[M+Na]+	264.99062	154.1
[M-H]-	240.99412	144.9
[M+NH4]+	260.03522	165.2
[M+K]+	280.96456	153.3
[M+H-H2O]+	224.99866	141.3
[M+HCOO]-	286.99960	167.8
[M+CH3COO]-	301.01525	184.2
[M+Na-2H]-	262.97607	147.4
[M]+	242.00085	154.1
[M]-	242.00195	154.1

Literature stripe

literature stripe

Patent stripe

patents stripe