CID 12413701

50565-25-8

Structural Information

Molecular Formula

SMILES

CC1CSCC1=O

InChI

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

InChIKey

CGCRKRJUWOOJMO-UHFFFAOYSA-N

Compound name

4-methylthiolan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 116.02959 Da
Monoisotopic Mass: 1.0
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	121.1
[M+Na]+	139.01881	129.7
[M-H]-	115.02231	125.2
[M+NH4]+	134.06341	146.2
[M+K]+	154.99275	128.7
[M+H-H2O]+	99.026850	116.9
[M+HCOO]-	161.02779	139.9
[M+CH3COO]-	175.04344	166.3
[M+Na-2H]-	137.00426	122.9
[M]+	116.02904	120.9
[M]-	116.03014	120.9

Literature stripe

literature stripe

Patent stripe

patents stripe