CID 583027

Thiophene, tetrahydro-3-phenyl-, 1-oxide

Structural Information

Molecular Formula

C₁₀H₁₂OS

SMILES

C1CS(=O)CC1C2=CC=CC=C2

InChI

InChI=1S/C10H12OS/c11-12-7-6-10(8-12)9-4-2-1-3-5-9/h1-5,10H,6-8H2

InChIKey

BJEDAGITLDRWJW-UHFFFAOYSA-N

Compound name

3-phenylthiolane 1-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 180.06088 Da
Monoisotopic Mass: 1.1
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]+	181.068156	136.9
[M+Na]+	203.050098	145.1
[M-H]-	179.053604	144.0
[M+NH4]+	198.094703	159.4
[M+K]+	219.024038	142.0
[M+H-H2O]+	163.058140	131.4
[M+HCOO]-	225.059081	156.0
[M+CH3COO]-	239.074731	150.9
[M+Na-2H]-	201.035546	138.6
[M]+	180.06033142	136.2
[M]-	180.06142858	136.2

Literature stripe

literature stripe

Patent stripe

patents stripe