CID 3863898

59086-25-8

Structural Information

Molecular Formula

C₁₀H₁₂O₃S

SMILES

CCOC(=O)CCC(=O)C1=CC=CS1

InChI

InChI=1S/C10H12O3S/c1-2-13-10(12)6-5-8(11)9-4-3-7-14-9/h3-4,7H,2,5-6H2,1H3

InChIKey

RJEMGPWSHASQJF-UHFFFAOYSA-N

Compound name

ethyl 4-oxo-4-thiophen-2-ylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 212.05072 Da
Monoisotopic Mass: 1.7
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]+	213.05800	148.1
[M+Na]+	235.03994	155.2
[M-H]-	211.04344	151.8
[M+NH4]+	230.08454	169.0
[M+K]+	251.01388	153.7
[M+H-H2O]+	195.04798	142.4
[M+HCOO]-	257.04892	166.8
[M+CH3COO]-	271.06457	183.5
[M+Na-2H]-	233.02539	147.8
[M]+	212.05017	153.0
[M]-	212.05127	153.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe