CID 3021670

Ethyl 3-(ethylthio)butyrate

Structural Information

Molecular Formula

C₈H₁₆O₂S

SMILES

CCOC(=O)CC(C)SCC

InChI

InChI=1S/C8H16O2S/c1-4-10-8(9)6-7(3)11-5-2/h7H,4-6H2,1-3H3

InChIKey

JMXMTQDOJYBDSL-UHFFFAOYSA-N

Compound name

ethyl 3-ethylsulfanylbutanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 71
Patents: 176.0871 Da
Monoisotopic Mass: 1.9
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]+	177.09438	139.8
[M+Na]+	199.07632	145.9
[M-H]-	175.07982	140.0
[M+NH4]+	194.12092	160.6
[M+K]+	215.05026	145.3
[M+H-H2O]+	159.08436	134.6
[M+HCOO]-	221.08530	156.0
[M+CH3COO]-	235.10095	181.1
[M+Na-2H]-	197.06177	139.9
[M]+	176.08655	144.7
[M]-	176.08765	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe