CID 53486789

Ethyl 3-oxo-4-sulfanylbutanoate

Structural Information

Molecular Formula

C₆H₁₀O₃S

SMILES

CCOC(=O)CC(=O)CS

InChI

InChI=1S/C6H10O3S/c1-2-9-6(8)3-5(7)4-10/h10H,2-4H2,1H3

InChIKey

HKMVJYJNQSCOLA-UHFFFAOYSA-N

Compound name

ethyl 3-oxo-4-sulfanylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 162.03506 Da
Monoisotopic Mass: 0.6
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]+	163.042336	132.6
[M+Na]+	185.024278	139.8
[M-H]-	161.027784	133.2
[M+NH4]+	180.068883	153.8
[M+K]+	200.998218	139.5
[M+H-H2O]+	145.032320	127.7
[M+HCOO]-	207.033261	150.0
[M+CH3COO]-	221.048911	176.2
[M+Na-2H]-	183.009726	133.9
[M]+	162.03451142	137.6
[M]-	162.03560858	137.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe