CID 21992

2-methyl-2-phenyl-1,3-dithiolane

Structural Information

Molecular Formula

C₁₀H₁₂S₂

SMILES

CC1(SCCS1)C2=CC=CC=C2

InChI

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

InChIKey

NCOLUSQXCWLHEK-UHFFFAOYSA-N

Compound name

2-methyl-2-phenyl-1,3-dithiolane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 196.03804 Da
Monoisotopic Mass: 3.1
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]+	197.045316	139.5
[M+Na]+	219.027258	147.9
[M-H]-	195.030764	146.1
[M+NH4]+	214.071863	163.3
[M+K]+	235.001198	144.1
[M+H-H2O]+	179.035300	134.7
[M+HCOO]-	241.036241	152.7
[M+CH3COO]-	255.051891	152.8
[M+Na-2H]-	217.012706	141.1
[M]+	196.03749142	139.2
[M]-	196.03858858	139.2

Literature stripe

literature stripe

Patent stripe

patents stripe