CID 55021

83521-78-2

Structural Information

Molecular Formula

C₁₁H₁₄S₂

SMILES

CC(C1SCCS1)C2=CC=CC=C2

InChI

InChI=1S/C11H14S2/c1-9(11-12-7-8-13-11)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3

InChIKey

CEKLBRKVGIMEJE-UHFFFAOYSA-N

Compound name

2-(1-phenylethyl)-1,3-dithiolane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 210.0537 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]+	211.06098	144.6
[M+Na]+	233.04292	151.5
[M-H]-	209.04642	151.0
[M+NH4]+	228.08752	165.9
[M+K]+	249.01686	147.7
[M+H-H2O]+	193.05096	139.1
[M+HCOO]-	255.05190	156.4
[M+CH3COO]-	269.06755	157.0
[M+Na-2H]-	231.02837	143.4
[M]+	210.05315	143.8
[M]-	210.05425	143.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.