CID 556940

Ethyl 3-(furfurylthio)propionate

Structural Information

Molecular Formula

C₁₀H₁₄O₃S

SMILES

CCOC(=O)CCSCC1=CC=CO1

InChI

InChI=1S/C10H14O3S/c1-2-12-10(11)5-7-14-8-9-4-3-6-13-9/h3-4,6H,2,5,7-8H2,1H3

InChIKey

ZKCVVCLCYIXCOD-UHFFFAOYSA-N

Compound name

ethyl 3-(furan-2-ylmethylsulfanyl)propanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 165
Patents: 214.06636 Da
Monoisotopic Mass: 1.7
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]+	215.073636	147.9
[M+Na]+	237.055578	155.3
[M-H]-	213.059084	152.3
[M+NH4]+	232.100183	167.7
[M+K]+	253.029518	154.8
[M+H-H2O]+	197.063620	142.4
[M+HCOO]-	259.064561	166.8
[M+CH3COO]-	273.080211	183.5
[M+Na-2H]-	235.041026	149.7
[M]+	214.06581142	154.6
[M]-	214.06690858	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe