CID 226249

(furfurylthio)acetone

Structural Information

Molecular Formula

C₈H₁₀O₂S

SMILES

CC(=O)CSCC1=CC=CO1

InChI

InChI=1S/C8H10O2S/c1-7(9)5-11-6-8-3-2-4-10-8/h2-4H,5-6H2,1H3

InChIKey

WWWHLSMCOBIZNV-UHFFFAOYSA-N

Compound name

1-(furan-2-ylmethylsulfanyl)propan-2-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 52
Patents: 170.04015 Da
Monoisotopic Mass: 1.2
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]+	171.047426	135.2
[M+Na]+	193.029368	143.5
[M-H]-	169.032874	139.9
[M+NH4]+	188.073973	156.8
[M+K]+	209.003308	143.0
[M+H-H2O]+	153.037410	130.2
[M+HCOO]-	215.038351	154.5
[M+CH3COO]-	229.054001	176.2
[M+Na-2H]-	191.014816	137.9
[M]+	170.03960142	139.9
[M]-	170.04069858	139.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe