CID 9529

Refchem:1076236

Structural Information

Molecular Formula

C₁₁H₁₇OPS₂

SMILES

CCOCCP(=S)(C1=CC=C(C=C1)C)S

InChI

InChI=1S/C11H17OPS2/c1-3-12-8-9-13(14,15)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,14,15)

InChIKey

XJPQQYILDIYJHE-UHFFFAOYSA-N

Compound name

2-ethoxyethyl-(4-methylphenyl)-sulfanyl-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 260.04584 Da
Monoisotopic Mass: 3.7
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]+	261.053116	152.6
[M+Na]+	283.035058	160.1
[M-H]-	259.038564	154.9
[M+NH4]+	278.079663	171.0
[M+K]+	299.008998	155.5
[M+H-H2O]+	243.043100	144.0
[M+HCOO]-	305.044041	170.2
[M+CH3COO]-	319.059691	195.5
[M+Na-2H]-	281.020506	150.8
[M]+	260.04529142	157.5
[M]-	260.04638858	157.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe