CID 1238176

2-(phenylethynyl)thiophene

Structural Information

Molecular Formula

C₁₂H₈S

SMILES

C1=CC=C(C=C1)C#CC2=CC=CS2

InChI

InChI=1S/C12H8S/c1-2-5-11(6-3-1)8-9-12-7-4-10-13-12/h1-7,10H

InChIKey

VFSMPIIWVPBPLL-UHFFFAOYSA-N

Compound name

2-(2-phenylethynyl)thiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 74
Patents: 184.03467 Da
Monoisotopic Mass: 3.7
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]+	185.04195	147.7
[M+Na]+	207.02389	159.8
[M-H]-	183.02739	153.2
[M+NH4]+	202.06849	167.8
[M+K]+	222.99783	153.2
[M+H-H2O]+	167.03193	135.8
[M+HCOO]-	229.03287	163.0
[M+CH3COO]-	243.04852	159.9
[M+Na-2H]-	205.00934	149.6
[M]+	184.03412	143.2
[M]-	184.03522	143.2

Literature stripe

literature stripe

Patent stripe

patents stripe