CID 71352865

4,4-dimethylthiolan-3-one

Structural Information

Molecular Formula

SMILES

CC1(CSCC1=O)C

InChI

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

InChIKey

QVNMAGJMTZCCED-UHFFFAOYSA-N

Compound name

4,4-dimethylthiolan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 130.04524 Da
Monoisotopic Mass: 1.4
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]+	131.05252	124.0
[M+Na]+	153.03446	132.9
[M-H]-	129.03796	128.2
[M+NH4]+	148.07906	150.6
[M+K]+	169.00840	131.9
[M+H-H2O]+	113.04250	120.6
[M+HCOO]-	175.04344	142.5
[M+CH3COO]-	189.05909	168.9
[M+Na-2H]-	151.01991	126.9
[M]+	130.04469	124.5
[M]-	130.04579	124.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe