CID 19891

3-phenyl-1-(thien-2-yl)prop-2-en-1-one

Structural Information

Molecular Formula

C₁₃H₁₀OS

SMILES

C1=CC=C(C=C1)C=CC(=O)C2=CC=CS2

InChI

InChI=1S/C13H10OS/c14-12(13-7-4-10-15-13)9-8-11-5-2-1-3-6-11/h1-10H

InChIKey

DDNPADUKGZMCHV-UHFFFAOYSA-N

Compound name

3-phenyl-1-thiophen-2-ylprop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 178
Patents: 214.04524 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]+	215.05252	147.8
[M+Na]+	237.03446	155.9
[M-H]-	213.03796	154.9
[M+NH4]+	232.07906	168.6
[M+K]+	253.00840	151.5
[M+H-H2O]+	197.04250	141.6
[M+HCOO]-	259.04344	167.9
[M+CH3COO]-	273.05909	183.3
[M+Na-2H]-	235.01991	149.3
[M]+	214.04469	149.1
[M]-	214.04579	149.1

Literature stripe

literature stripe

Patent stripe

patents stripe