CID 610253

85583-83-1

Structural Information

Molecular Formula

C₂₀H₂₂O

SMILES

CCCCC1=CC=C(C=C1)C#CC2=CC=C(C=C2)OCC

InChI

InChI=1S/C20H22O/c1-3-5-6-17-7-9-18(10-8-17)11-12-19-13-15-20(16-14-19)21-4-2/h7-10,13-16H,3-6H2,1-2H3

InChIKey

ULERJJLPGXLNFM-UHFFFAOYSA-N

Compound name

1-butyl-4-[2-(4-ethoxyphenyl)ethynyl]benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 107
Patents: 278.16705 Da
Monoisotopic Mass: 6.2
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]+	279.174326	169.4
[M+Na]+	301.156268	178.8
[M-H]-	277.159774	173.3
[M+NH4]+	296.200873	183.8
[M+K]+	317.130208	171.1
[M+H-H2O]+	261.164310	155.8
[M+HCOO]-	323.165251	186.3
[M+CH3COO]-	337.180901	207.3
[M+Na-2H]-	299.141716	171.7
[M]+	278.16650142	166.1
[M]-	278.16759858	166.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe