CID 22982778

32858-41-6

Structural Information

Molecular Formula

SMILES

CC1(CC(=O)CS1)C

InChI

InChI=1S/C6H10OS/c1-6(2)3-5(7)4-8-6/h3-4H2,1-2H3

InChIKey

GXWNDIVHXHDXLJ-UHFFFAOYSA-N

Compound name

5,5-dimethylthiolan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 130.04524 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]+	131.052516	124.0
[M+Na]+	153.034458	132.9
[M-H]-	129.037964	128.2
[M+NH4]+	148.079063	150.6
[M+K]+	169.008398	131.9
[M+H-H2O]+	113.042500	120.6
[M+HCOO]-	175.043441	142.5
[M+CH3COO]-	189.059091	168.9
[M+Na-2H]-	151.019906	126.9
[M]+	130.04469142	124.5
[M]-	130.04578858	124.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe