CID 55897

89004-04-6

Structural Information

Molecular Formula

C₉H₁₀OS₂

SMILES

C1CS(=O)C(S1)C2=CC=CC=C2

InChI

InChI=1S/C9H10OS2/c10-12-7-6-11-9(12)8-4-2-1-3-5-8/h1-5,9H,6-7H2

InChIKey

IWWRMSOVOAHAGD-UHFFFAOYSA-N

Compound name

2-phenyl-1,3-dithiolane 1-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 198.0173 Da
Monoisotopic Mass: 1.5
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]+	199.02458	139.2
[M+Na]+	221.00652	148.2
[M-H]-	197.01002	146.2
[M+NH4]+	216.05112	161.2
[M+K]+	236.98046	144.2
[M+H-H2O]+	181.01456	134.1
[M+HCOO]-	243.01550	153.1
[M+CH3COO]-	257.03115	152.7
[M+Na-2H]-	218.99197	139.3
[M]+	198.01675	139.3
[M]-	198.01785	139.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.