CID 2809656

Oprea1_442192

Structural Information

Molecular Formula

C₁₆H₁₆N₂OS

SMILES

CCCCC1=CC=C(C=C1)C(=O)NC2=C(C=CS2)C#N

InChI

InChI=1S/C16H16N2OS/c1-2-3-4-12-5-7-13(8-6-12)15(19)18-16-14(11-17)9-10-20-16/h5-10H,2-4H2,1H3,(H,18,19)

InChIKey

LOPFQIRJMGIREZ-UHFFFAOYSA-N

Compound name

4-butyl-N-(3-cyanothiophen-2-yl)benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 284.09833 Da
Monoisotopic Mass: 4.9
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]+	285.105606	174.8
[M+Na]+	307.087548	184.6
[M-H]-	283.091054	180.9
[M+NH4]+	302.132153	191.1
[M+K]+	323.061488	178.6
[M+H-H2O]+	267.095590	161.2
[M+HCOO]-	329.096531	190.9
[M+CH3COO]-	343.112181	211.4
[M+Na-2H]-	305.072996	173.8
[M]+	284.09778142	172.4
[M]-	284.09887858	172.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.