CID 44152886

Ethyl alpha-mercaptofuran-2-butyrate

Structural Information

Molecular Formula

C₁₀H₁₄O₃S

SMILES

CCOC(=O)C(CCC1=CC=CO1)S

InChI

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

InChIKey

FSMRWQFJKNXIQF-UHFFFAOYSA-N

Compound name

ethyl 4-(furan-2-yl)-2-sulfanylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 214.06636 Da
Monoisotopic Mass: 2.3
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]+	215.073636	148.6
[M+Na]+	237.055578	155.6
[M-H]-	213.059084	153.0
[M+NH4]+	232.100183	168.3
[M+K]+	253.029518	155.6
[M+H-H2O]+	197.063620	143.1
[M+HCOO]-	259.064561	166.4
[M+CH3COO]-	273.080211	184.3
[M+Na-2H]-	235.041026	149.3
[M]+	214.06581142	154.7
[M]-	214.06690858	154.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe