CID 15620167

36165-01-2

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: 31
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]+	163.042336	126.7
[M+Na]+	185.024278	131.8
[M-H]-	161.027784	131.1
[M+NH4]+	180.068883	147.7
[M+K]+	200.998218	134.7
[M+H-H2O]+	145.032320	122.7
[M+HCOO]-	207.033261	142.7
[M+CH3COO]-	221.048911	173.9
[M+Na-2H]-	183.009726	130.3
[M]+	162.03451142	122.8
[M]-	162.03560858	122.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe