CID 16400

Methylacetophos

Structural Information

Molecular Formula

C₆H₁₃O₅PS

SMILES

CCOC(=O)CSP(=O)(OC)OC

InChI

InChI=1S/C6H13O5PS/c1-4-11-6(7)5-13-12(8,9-2)10-3/h4-5H2,1-3H3

InChIKey

LIXQYRZDAFGLSQ-UHFFFAOYSA-N

Compound name

ethyl 2-dimethoxyphosphorylsulfanylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 743
Patents: 228.02213 Da
Monoisotopic Mass: 0.2
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]+	229.02941	146.2
[M+Na]+	251.01135	153.1
[M-H]-	227.01485	145.6
[M+NH4]+	246.05595	165.4
[M+K]+	266.98529	153.6
[M+H-H2O]+	211.01939	138.8
[M+HCOO]-	273.02033	169.2
[M+CH3COO]-	287.03598	186.6
[M+Na-2H]-	248.99680	146.8
[M]+	228.02158	155.6
[M]-	228.02268	155.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe