CID 12240759

2-phenyl-1lambda6-thiolane-1,1-dione

Structural Information

Molecular Formula

C₁₀H₁₂O₂S

SMILES

C1CC(S(=O)(=O)C1)C2=CC=CC=C2

InChI

InChI=1S/C10H12O2S/c11-13(12)8-4-7-10(13)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2

InChIKey

NDYAPPXHTKCHLG-UHFFFAOYSA-N

Compound name

2-phenylthiolane 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 69
Patents: 196.0558 Da
Monoisotopic Mass: 1.6
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]+	197.063076	139.8
[M+Na]+	219.045018	148.9
[M-H]-	195.048524	147.1
[M+NH4]+	214.089623	163.5
[M+K]+	235.018958	145.9
[M+H-H2O]+	179.053060	134.8
[M+HCOO]-	241.054001	159.3
[M+CH3COO]-	255.069651	177.6
[M+Na-2H]-	217.030466	143.0
[M]+	196.05525142	140.2
[M]-	196.05634858	140.2

Literature stripe

literature stripe

Patent stripe

patents stripe