CID 3025939

4-furfurylthio-2-pentanone

Structural Information

Molecular Formula

C₁₀H₁₄O₂S

SMILES

CC(CC(=O)C)SCC1=CC=CO1

InChI

InChI=1S/C10H14O2S/c1-8(11)6-9(2)13-7-10-4-3-5-12-10/h3-5,9H,6-7H2,1-2H3

InChIKey

IUNKNKANRUMCNL-UHFFFAOYSA-N

Compound name

4-(furan-2-ylmethylsulfanyl)pentan-2-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 40
Patents: 198.07146 Da
Monoisotopic Mass: 1.6
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]+	199.078736	145.1
[M+Na]+	221.060678	152.2
[M-H]-	197.064184	149.5
[M+NH4]+	216.105283	165.4
[M+K]+	237.034618	151.7
[M+H-H2O]+	181.068720	139.7
[M+HCOO]-	243.069661	162.6
[M+CH3COO]-	257.085311	183.0
[M+Na-2H]-	219.046126	145.6
[M]+	198.07091142	149.8
[M]-	198.07200858	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe