CID 17041

Acetoxon

Structural Information

Molecular Formula

C₈H₁₇O₅PS

SMILES

CCOC(=O)CSP(=O)(OCC)OCC

InChI

InChI=1S/C8H17O5PS/c1-4-11-8(9)7-15-14(10,12-5-2)13-6-3/h4-7H2,1-3H3

InChIKey

ZRCQYAQOWIQUBA-UHFFFAOYSA-N

Compound name

ethyl 2-diethoxyphosphorylsulfanylacetate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 0
References: 900
Patents: 256.05344 Da
Monoisotopic Mass: 0.9
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]+	257.06072	155.6
[M+Na]+	279.04266	161.6
[M-H]-	255.04616	154.5
[M+NH4]+	274.08726	173.6
[M+K]+	295.01660	161.6
[M+H-H2O]+	239.05070	147.7
[M+HCOO]-	301.05164	177.9
[M+CH3COO]-	315.06729	192.6
[M+Na-2H]-	277.02811	155.2
[M]+	256.05289	165.7
[M]-	256.05399	165.7

Literature stripe

literature stripe

Patent stripe

patents stripe