CID 345956

21609-70-1

Structural Information

Molecular Formula

C₁₀H₁₀OS

SMILES

C1CC(=O)C2=CC=CC=C2SC1

InChI

InChI=1S/C10H10OS/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h1-2,4,6H,3,5,7H2

InChIKey

WKSQUBWTMSEHDF-UHFFFAOYSA-N

Compound name

3,4-dihydro-2H-1-benzothiepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 118
Patents: 178.04524 Da
Monoisotopic Mass: 2.3
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]+	179.052516	133.4
[M+Na]+	201.034458	138.9
[M-H]-	177.037964	138.7
[M+NH4]+	196.079063	153.5
[M+K]+	217.008398	140.1
[M+H-H2O]+	161.042500	129.4
[M+HCOO]-	223.043441	149.3
[M+CH3COO]-	237.059091	145.9
[M+Na-2H]-	199.019906	137.9
[M]+	178.04469142	129.8
[M]-	178.04578858	129.8

Literature stripe

literature stripe

Patent stripe

patents stripe