CID 101415390

Methyl 5-(1-propyn-1-yl)-2-thiophenepropanoate

Structural Information

Molecular Formula

C₁₁H₁₂O₂S

SMILES

CC#CC1=CC=C(S1)CCC(=O)OC

InChI

InChI=1S/C11H12O2S/c1-3-4-9-5-6-10(14-9)7-8-11(12)13-2/h5-6H,7-8H2,1-2H3

InChIKey

UOKDPAAQNNWFSY-UHFFFAOYSA-N

Compound name

methyl 3-(5-prop-1-ynylthiophen-2-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 208.0558 Da
Monoisotopic Mass: 2.5
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]+	209.063076	151.1
[M+Na]+	231.045018	162.0
[M-H]-	207.048524	154.3
[M+NH4]+	226.089623	170.6
[M+K]+	247.018958	158.3
[M+H-H2O]+	191.053060	139.8
[M+HCOO]-	253.054001	164.9
[M+CH3COO]-	267.069651	191.3
[M+Na-2H]-	229.030466	150.2
[M]+	208.05525142	150.3
[M]-	208.05634858	150.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.