CID 64985223

Ethyl 2-(5-methylthiophen-3-yl)acetate

Structural Information

Molecular Formula

C₉H₁₂O₂S

SMILES

CCOC(=O)CC1=CSC(=C1)C

InChI

InChI=1S/C9H12O2S/c1-3-11-9(10)5-8-4-7(2)12-6-8/h4,6H,3,5H2,1-2H3

InChIKey

JXBHLUBJEBFTIT-UHFFFAOYSA-N

Compound name

ethyl 2-(5-methylthiophen-3-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 184.0558 Da
Monoisotopic Mass: 2.2
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]+	185.063076	139.7
[M+Na]+	207.045018	148.3
[M-H]-	183.048524	143.9
[M+NH4]+	202.089623	162.3
[M+K]+	223.018958	146.7
[M+H-H2O]+	167.053060	134.6
[M+HCOO]-	229.054001	159.3
[M+CH3COO]-	243.069651	179.7
[M+Na-2H]-	205.030466	140.3
[M]+	184.05525142	144.5
[M]-	184.05634858	144.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.