CID 526949

5-methylthiolan-3-one

Structural Information

Molecular Formula

SMILES

CC1CC(=O)CS1

InChI

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

InChIKey

GYAWKNURSWKRNU-UHFFFAOYSA-N

Compound name

5-methylthiolan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 116.02959 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]+	117.036866	121.1
[M+Na]+	139.018808	129.7
[M-H]-	115.022314	125.2
[M+NH4]+	134.063413	146.2
[M+K]+	154.992748	128.7
[M+H-H2O]+	99.026850	116.9
[M+HCOO]-	161.027791	139.9
[M+CH3COO]-	175.043441	166.3
[M+Na-2H]-	137.004256	122.9
[M]+	116.02904142	120.9
[M]-	116.03013858	120.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe