CID 21099804

Ethyl 2-methyl-2-(thiophen-2-yl)propanoate

Structural Information

Molecular Formula

C₁₀H₁₄O₂S

SMILES

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

InChI

InChI=1S/C10H14O2S/c1-4-12-9(11)10(2,3)8-6-5-7-13-8/h5-7H,4H2,1-3H3

InChIKey

GBSWEVAPDCNYQK-UHFFFAOYSA-N

Compound name

ethyl 2-methyl-2-thiophen-2-ylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 198.07146 Da
Monoisotopic Mass: 2.7
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]+	199.078736	145.6
[M+Na]+	221.060678	153.3
[M-H]-	197.064184	149.6
[M+NH4]+	216.105283	167.4
[M+K]+	237.034618	151.8
[M+H-H2O]+	181.068720	140.6
[M+HCOO]-	243.069661	163.4
[M+CH3COO]-	257.085311	181.9
[M+Na-2H]-	219.046126	147.1
[M]+	198.07091142	149.9
[M]-	198.07200858	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe