CID 200572

Shell sd-7554

Structural Information

Molecular Formula

C₁₂H₁₇O₄PS

SMILES

CCOP(=O)(OCC)OC(=C)SC1=CC=CC=C1

InChI

InChI=1S/C12H17O4PS/c1-4-14-17(13,15-5-2)16-11(3)18-12-9-7-6-8-10-12/h6-10H,3-5H2,1-2H3

InChIKey

ZRNZYXZZGRWEJZ-UHFFFAOYSA-N

Compound name

diethyl 1-phenylsulfanylethenyl phosphate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 288.0585 Da
Monoisotopic Mass: 3.3
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]+	289.06578	164.0
[M+Na]+	311.04772	169.8
[M-H]-	287.05122	166.1
[M+NH4]+	306.09232	180.4
[M+K]+	327.02166	167.9
[M+H-H2O]+	271.05576	154.9
[M+HCOO]-	333.05670	186.5
[M+CH3COO]-	347.07235	198.5
[M+Na-2H]-	309.03317	163.8
[M]+	288.05795	171.4
[M]-	288.05905	171.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe