CID 122163918

1lambda4-thiepane-1,4-dione

Structural Information

Molecular Formula

C₆H₁₀O₂S

SMILES

C1CC(=O)CCS(=O)C1

InChI

InChI=1S/C6H10O2S/c7-6-2-1-4-9(8)5-3-6/h1-5H2

InChIKey

UVADJTMBLONRLZ-UHFFFAOYSA-N

Compound name

1-oxothiepan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 146.04015 Da
Monoisotopic Mass: -0.9
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]+	147.04743	124.2
[M+Na]+	169.02937	128.4
[M-H]-	145.03287	128.5
[M+NH4]+	164.07397	144.2
[M+K]+	185.00331	131.7
[M+H-H2O]+	129.03741	119.8
[M+HCOO]-	191.03835	140.0
[M+CH3COO]-	205.05400	173.2
[M+Na-2H]-	167.01482	126.4
[M]+	146.03960	119.4
[M]-	146.04070	119.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.