CID 15620167

Thiepan-3-one 1,1-dioxide

Structural Information

Molecular Formula

C₆H₁₀O₃S

SMILES

C1CCS(=O)(=O)CC(=O)C1

InChI

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

InChIKey

YZZMNMCXPNZNIU-UHFFFAOYSA-N

Compound name

1,1-dioxothiepan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 162.03506 Da
Monoisotopic Mass: -0.1
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]+	163.04234	128.6
[M+Na]+	185.02428	136.9
[M+NH4]+	180.06888	137.2
[M+K]+	200.99822	130.3
[M-H]-	161.02778	129.1
[M+Na-2H]-	183.00973	134.1
[M]+	162.03451	130.3
[M]-	162.03561	130.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe