CID 61632645

3-acetyl-1lambda6-thiolane-1,1-dione

Structural Information

Molecular Formula

C₆H₁₀O₃S

SMILES

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

InChI

InChI=1S/C6H10O3S/c1-5(7)6-2-3-10(8,9)4-6/h6H,2-4H2,1H3

InChIKey

SOMDLFMGMLQPER-UHFFFAOYSA-N

Compound name

1-(1,1-dioxothiolan-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
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	130.0
[M+Na]+	185.02428	138.8
[M-H]-	161.02778	134.1
[M+NH4]+	180.06888	154.9
[M+K]+	200.99822	137.8
[M+H-H2O]+	145.03232	126.5
[M+HCOO]-	207.03326	148.1
[M+CH3COO]-	221.04891	172.0
[M+Na-2H]-	183.00973	131.9
[M]+	162.03451	131.4
[M]-	162.03561	131.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe