CID 13635

935-52-4

Structural Information

Molecular Formula

C₆H₁₁O₃PS

SMILES

CCC12COP(=S)(OC1)OC2

InChI

InChI=1S/C6H11O3PS/c1-2-6-3-7-10(11,8-4-6)9-5-6/h2-5H2,1H3

InChIKey

GHLWKNFZHQLFJX-UHFFFAOYSA-N

Compound name

4-ethyl-1-sulfanylidene-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 194.01665 Da
Monoisotopic Mass: 1.8
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]+	195.02393	133.3
[M+Na]+	217.00587	139.6
[M-H]-	193.00937	131.2
[M+NH4]+	212.05047	158.0
[M+K]+	232.97981	142.6
[M+H-H2O]+	177.01391	127.3
[M+HCOO]-	239.01485	145.1
[M+CH3COO]-	253.03050	145.3
[M+Na-2H]-	214.99132	145.7
[M]+	194.01610	140.5
[M]-	194.01720	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe