CID 19899706

5pmepa

Structural Information

Molecular Formula

C₂₀H₂₂

SMILES

CCCCCC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C

InChI

InChI=1S/C20H22/c1-3-4-5-6-18-11-13-20(14-12-18)16-15-19-9-7-17(2)8-10-19/h7-14H,3-6H2,1-2H3

InChIKey

CWDBBYQEAQTSOU-UHFFFAOYSA-N

Compound name

1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 262.17215 Da
Monoisotopic Mass: 6.7
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]+	263.17943	166.4
[M+Na]+	285.16137	176.0
[M-H]-	261.16487	170.3
[M+NH4]+	280.20597	181.5
[M+K]+	301.13531	167.6
[M+H-H2O]+	245.16941	153.0
[M+HCOO]-	307.17035	183.2
[M+CH3COO]-	321.18600	205.6
[M+Na-2H]-	283.14682	168.7
[M]+	262.17160	161.9
[M]-	262.17270	161.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe