CID 92319

40817-08-1

Structural Information

Molecular Formula

C₁₈H₁₉N

SMILES

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

InChI

InChI=1S/C18H19N/c1-2-3-4-5-15-6-10-17(11-7-15)18-12-8-16(14-19)9-13-18/h6-13H,2-5H2,1H3

InChIKey

HHPCNRKYVYWYAU-UHFFFAOYSA-N

Compound name

4-(4-pentylphenyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 136
References: 3487
Patents: 249.15175 Da
Monoisotopic Mass: 5.4
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]+	250.159026	161.8
[M+Na]+	272.140968	171.3
[M-H]-	248.144474	166.9
[M+NH4]+	267.185573	177.3
[M+K]+	288.114908	164.3
[M+H-H2O]+	232.149010	147.9
[M+HCOO]-	294.149951	181.2
[M+CH3COO]-	308.165601	208.1
[M+Na-2H]-	270.126416	165.7
[M]+	249.15120142	157.7
[M]-	249.15229858	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe