CID 54873

2-(m-tolyl)-1,3-dithiolane

Structural Information

Molecular Formula

C₁₀H₁₂S₂

SMILES

CC1=CC(=CC=C1)C2SCCS2

InChI

InChI=1S/C10H12S2/c1-8-3-2-4-9(7-8)10-11-5-6-12-10/h2-4,7,10H,5-6H2,1H3

InChIKey

PSRPFFDZQJKCIO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 196.03804 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]+	197.04532	138.4
[M+Na]+	219.02726	150.4
[M+NH4]+	214.07186	149.8
[M+K]+	235.00120	140.7
[M-H]-	195.03076	143.7
[M+Na-2H]-	217.01271	145.3
[M]+	196.03749	142.7
[M]-	196.03859	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe