CID 54048924

Ethyl 4-(acetylthio)butyrate

Structural Information

Molecular Formula

C₈H₁₄O₃S

SMILES

CCOC(=O)CCCSC(=O)C

InChI

InChI=1S/C8H14O3S/c1-3-11-8(10)5-4-6-12-7(2)9/h3-6H2,1-2H3

InChIKey

AKUUBUQNHOTPHG-UHFFFAOYSA-N

Compound name

ethyl 4-acetylsulfanylbutanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 34
Patents: 190.06636 Da
Monoisotopic Mass: 1.2
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]+	191.073636	141.9
[M+Na]+	213.055578	148.3
[M-H]-	189.059084	142.2
[M+NH4]+	208.100183	162.1
[M+K]+	229.029518	147.6
[M+H-H2O]+	173.063620	136.6
[M+HCOO]-	235.064561	158.7
[M+CH3COO]-	249.080211	181.5
[M+Na-2H]-	211.041026	142.2
[M]+	190.06581142	147.5
[M]-	190.06690858	147.5

Literature stripe

literature stripe

Patent stripe

patents stripe