CID 80622995

2-(2-chlorophenyl)-1-(thiolan-2-yl)ethan-1-one

Structural Information

Molecular Formula

C₁₂H₁₃ClOS

SMILES

C1CC(SC1)C(=O)CC2=CC=CC=C2Cl

InChI

InChI=1S/C12H13ClOS/c13-10-5-2-1-4-9(10)8-11(14)12-6-3-7-15-12/h1-2,4-5,12H,3,6-8H2

InChIKey

PKVSVVJDAYYOIY-UHFFFAOYSA-N

Compound name

2-(2-chlorophenyl)-1-(thiolan-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 240.03757 Da
Monoisotopic Mass: 3.4
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]+	241.044846	153.2
[M+Na]+	263.026788	160.8
[M-H]-	239.030294	159.9
[M+NH4]+	258.071393	173.9
[M+K]+	279.000728	155.9
[M+H-H2O]+	223.034830	148.0
[M+HCOO]-	285.035771	165.9
[M+CH3COO]-	299.051421	187.3
[M+Na-2H]-	261.012236	152.3
[M]+	240.03702142	154.5
[M]-	240.03811858	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.