CID 14566452

1,1-bis(methylsulfanyl)pent-1-en-3-one

Structural Information

Molecular Formula

C₇H₁₂OS₂

SMILES

CCC(=O)C=C(SC)SC

InChI

InChI=1S/C7H12OS2/c1-4-6(8)5-7(9-2)10-3/h5H,4H2,1-3H3

InChIKey

HIOPXAQWORSBBY-UHFFFAOYSA-N

Compound name

1,1-bis(methylsulfanyl)pent-1-en-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 176.03296 Da
Monoisotopic Mass: 1.9
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]+	177.04024	139.2
[M+Na]+	199.02218	147.9
[M+NH4]+	194.06678	147.5
[M+K]+	214.99612	139.0
[M-H]-	175.02568	138.8
[M+Na-2H]-	197.00763	140.5
[M]+	176.03241	141.1
[M]-	176.03351	141.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.