CID 15225386

Methyl 3-(furfurylthio)propionate

Structural Information

Molecular Formula

C₉H₁₂O₃S

SMILES

COC(=O)CCSCC1=CC=CO1

InChI

InChI=1S/C9H12O3S/c1-11-9(10)4-6-13-7-8-3-2-5-12-8/h2-3,5H,4,6-7H2,1H3

InChIKey

MXXNUXUTQGTBGJ-UHFFFAOYSA-N

Compound name

methyl 3-(furan-2-ylmethylsulfanyl)propanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 44
Patents: 200.05072 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]+	201.05800	143.7
[M+Na]+	223.03994	153.7
[M+NH4]+	218.08454	151.7
[M+K]+	239.01388	148.3
[M-H]-	199.04344	145.7
[M+Na-2H]-	221.02539	147.1
[M]+	200.05017	146.0
[M]-	200.05127	146.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe