CID 762663

1lambda6-thiepane-1,1,4-trione

Structural Information

Molecular Formula

C₆H₁₀O₃S

SMILES

C1CC(=O)CCS(=O)(=O)C1

InChI

InChI=1S/C6H10O3S/c7-6-2-1-4-10(8,9)5-3-6/h1-5H2

InChIKey

KDZIXNJWKFGGSI-UHFFFAOYSA-N

Compound name

1,1-dioxothiepan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 162.03506 Da
Monoisotopic Mass: -0.6
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]+	163.04234	126.7
[M+Na]+	185.02428	131.8
[M-H]-	161.02778	131.1
[M+NH4]+	180.06888	147.7
[M+K]+	200.99822	134.7
[M+H-H2O]+	145.03232	122.7
[M+HCOO]-	207.03326	142.7
[M+CH3COO]-	221.04891	173.9
[M+Na-2H]-	183.00973	130.3
[M]+	162.03451	122.8
[M]-	162.03561	122.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.