CID 18715022

473254-30-7

Structural Information

Molecular Formula

C₇H₁₂O₃S

SMILES

CC(=O)C1CCS(=O)(=O)CC1

InChI

InChI=1S/C7H12O3S/c1-6(8)7-2-4-11(9,10)5-3-7/h7H,2-5H2,1H3

InChIKey

LQAIPLKHRUJIPH-UHFFFAOYSA-N

Compound name

1-(1,1-dioxothian-4-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 176.05072 Da
Monoisotopic Mass: -0.2
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]+	177.05800	136.2
[M+Na]+	199.03994	145.9
[M+NH4]+	194.08454	145.6
[M+K]+	215.01388	137.5
[M-H]-	175.04344	136.7
[M+Na-2H]-	197.02539	141.2
[M]+	176.05017	138.1
[M]-	176.05127	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe