CID 3023340

Butyl 3-thienylacetate

Structural Information

Molecular Formula

C₁₀H₁₄O₂S

SMILES

CCCCOC(=O)CC1=CSC=C1

InChI

InChI=1S/C10H14O2S/c1-2-3-5-12-10(11)7-9-4-6-13-8-9/h4,6,8H,2-3,5,7H2,1H3

InChIKey

NMZFYSUKQWEIBV-UHFFFAOYSA-N

Compound name

butyl 2-thiophen-3-ylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
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	145.2
[M+Na]+	221.060678	152.5
[M-H]-	197.064184	148.9
[M+NH4]+	216.105283	166.9
[M+K]+	237.034618	150.6
[M+H-H2O]+	181.068720	139.6
[M+HCOO]-	243.069661	164.5
[M+CH3COO]-	257.085311	181.6
[M+Na-2H]-	219.046126	145.9
[M]+	198.07091142	150.0
[M]-	198.07200858	150.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe