CID 26718

1,3-dithiolane, 2-phenethyl-

Structural Information

Molecular Formula

C₁₁H₁₄S₂

SMILES

C1CSC(S1)CCC2=CC=CC=C2

InChI

InChI=1S/C11H14S2/c1-2-4-10(5-3-1)6-7-11-12-8-9-13-11/h1-5,11H,6-9H2

InChIKey

FNBDPHKBUBKFCO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 210.0537 Da
Monoisotopic Mass: 3.8
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]+	211.06098	143.9
[M+Na]+	233.04292	151.3
[M-H]-	209.04642	150.3
[M+NH4]+	228.08752	165.3
[M+K]+	249.01686	146.9
[M+H-H2O]+	193.05096	138.4
[M+HCOO]-	255.05190	156.9
[M+CH3COO]-	269.06755	156.5
[M+Na-2H]-	231.02837	143.7
[M]+	210.05315	143.6
[M]-	210.05425	143.6

Literature stripe

literature stripe

Patent stripe

patents stripe