CID 16206152

S-ethyl furan-2-butanethioate

Structural Information

Molecular Formula

C₁₀H₁₄O₂S

SMILES

CCSC(=O)CCCC1=CC=CO1

InChI

InChI=1S/C10H14O2S/c1-2-13-10(11)7-3-5-9-6-4-8-12-9/h4,6,8H,2-3,5,7H2,1H3

InChIKey

PVNRECFECOZUEX-UHFFFAOYSA-N

Compound name

S-ethyl 4-(furan-2-yl)butanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 198.07146 Da
Monoisotopic Mass: 2.4
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	144.6
[M+Na]+	221.060678	152.1
[M-H]-	197.064184	149.0
[M+NH4]+	216.105283	165.2
[M+K]+	237.034618	151.2
[M+H-H2O]+	181.068720	139.3
[M+HCOO]-	243.069661	163.3
[M+CH3COO]-	257.085311	181.5
[M+Na-2H]-	219.046126	146.3
[M]+	198.07091142	149.9
[M]-	198.07200858	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.