CID 61664

13679-85-1

Structural Information

Molecular Formula

SMILES

CC1C(=O)CCS1

InChI

InChI=1S/C5H8OS/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3

InChIKey

YMZZPMVKABUEBL-UHFFFAOYSA-N

Compound name

2-methylthiolan-3-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 6
References: 287
Patents: 116.02959 Da
Monoisotopic Mass: 0.8
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]+	117.03687	122.7
[M+Na]+	139.01881	132.9
[M+NH4]+	134.06341	132.6
[M+K]+	154.99275	126.9
[M-H]-	115.02231	124.5
[M+Na-2H]-	137.00426	126.8
[M]+	116.02904	124.9
[M]-	116.03014	124.9

Literature stripe

literature stripe

Patent stripe

patents stripe