CID 5319788

Methyl (e)-5-(2-thienyl)pent-2-en-4-ynoate

Structural Information

Molecular Formula

C₁₀H₈O₂S

SMILES

COC(=O)/C=C/C#CC1=CC=CS1

InChI

InChI=1S/C10H8O2S/c1-12-10(11)7-3-2-5-9-6-4-8-13-9/h3-4,6-8H,1H3/b7-3+

InChIKey

SNVGZHAZJJXTEG-XVNBXDOJSA-N

Compound name

methyl (E)-5-thiophen-2-ylpent-2-en-4-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 192.0245 Da
Monoisotopic Mass: 2.3
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]+	193.03178	149.2
[M+Na]+	215.01372	160.2
[M-H]-	191.01722	152.3
[M+NH4]+	210.05832	169.0
[M+K]+	230.98766	156.0
[M+H-H2O]+	175.02176	137.8
[M+HCOO]-	237.02270	163.4
[M+CH3COO]-	251.03835	185.6
[M+Na-2H]-	212.99917	149.1
[M]+	192.02395	146.9
[M]-	192.02505	146.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.