CID 85373383

6725-61-7

Structural Information

Molecular Formula

C₇H₁₂O₂S

SMILES

CSCCC1CCC(=O)O1

InChI

InChI=1S/C7H12O2S/c1-10-5-4-6-2-3-7(8)9-6/h6H,2-5H2,1H3

InChIKey

ORMVGQHJCCSJEH-UHFFFAOYSA-N

Compound name

5-(2-methylsulfanylethyl)oxolan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 160.0558 Da
Monoisotopic Mass: 1.3
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]+	161.063076	132.8
[M+Na]+	183.045018	140.5
[M-H]-	159.048524	137.1
[M+NH4]+	178.089623	154.9
[M+K]+	199.018958	140.3
[M+H-H2O]+	143.053060	128.2
[M+HCOO]-	205.054001	150.4
[M+CH3COO]-	219.069651	174.2
[M+Na-2H]-	181.030466	134.7
[M]+	160.05525142	135.2
[M]-	160.05634858	135.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.