CID 2804263

Ns00016725

Structural Information

Molecular Formula

C₁₅H₁₁NO₂S

SMILES

COC1=CC=C(C=C1)C(=O)C(=CC2=CC=CS2)C#N

InChI

InChI=1S/C15H11NO2S/c1-18-13-6-4-11(5-7-13)15(17)12(10-16)9-14-3-2-8-19-14/h2-9H,1H3

InChIKey

CPFQNBWNKZOFRT-UHFFFAOYSA-N

Compound name

2-(4-methoxybenzoyl)-3-thiophen-2-ylprop-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 269.05106 Da
Monoisotopic Mass: 3.3
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]+	270.058336	171.9
[M+Na]+	292.040278	182.1
[M-H]-	268.043784	178.2
[M+NH4]+	287.084883	188.6
[M+K]+	308.014218	176.6
[M+H-H2O]+	252.048320	158.6
[M+HCOO]-	314.049261	186.9
[M+CH3COO]-	328.064911	205.2
[M+Na-2H]-	290.025726	170.4
[M]+	269.05051142	169.6
[M]-	269.05160858	169.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.