CID 255159

13669-10-8

Structural Information

Molecular Formula

C₉H₁₀O₃S

SMILES

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

InChI

InChI=1S/C9H10O3S/c1-2-12-9(11)6-7(10)8-4-3-5-13-8/h3-5H,2,6H2,1H3

InChIKey

VKSDKUXHVLZDHO-UHFFFAOYSA-N

Compound name

ethyl 3-oxo-3-thiophen-2-ylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 312
Patents: 198.03506 Da
Monoisotopic Mass: 2.0
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]+	199.04234	143.8
[M+Na]+	221.02428	153.0
[M+NH4]+	216.06888	151.4
[M+K]+	236.99822	148.0
[M-H]-	197.02778	144.0
[M+Na-2H]-	219.00973	147.2
[M]+	198.03451	145.3
[M]-	198.03561	145.3

Literature stripe

literature stripe

Patent stripe

patents stripe