CID 17423

Demephion-s

Structural Information

Molecular Formula

C₅H₁₃O₃PS₂

SMILES

COP(=O)(OC)SCCSC

InChI

InChI=1S/C5H13O3PS2/c1-7-9(6,8-2)11-5-4-10-3/h4-5H2,1-3H3

InChIKey

PSTWJANBJOHFQJ-UHFFFAOYSA-N

Compound name

1-dimethoxyphosphorylsulfanyl-2-methylsulfanylethane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 5078
Patents: 216.00438 Da
Monoisotopic Mass: 0.7
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]+	217.011656	141.0
[M+Na]+	238.993598	148.0
[M-H]-	214.997104	140.2
[M+NH4]+	234.038203	160.7
[M+K]+	254.967538	146.3
[M+H-H2O]+	199.001640	133.2
[M+HCOO]-	261.002581	159.0
[M+CH3COO]-	275.018231	185.3
[M+Na-2H]-	236.979046	140.4
[M]+	216.00383142	148.6
[M]-	216.00492858	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe