CID 104288

52709-83-8

Structural Information

Molecular Formula

C₁₇H₁₇N

SMILES

CCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C#N

InChI

InChI=1S/C17H17N/c1-2-3-4-14-5-9-16(10-6-14)17-11-7-15(13-18)8-12-17/h5-12H,2-4H2,1H3

InChIKey

PJPLBHHDTUICNN-UHFFFAOYSA-N

Compound name

4-(4-butylphenyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 552
Patents: 235.1361 Da
Monoisotopic Mass: 5.1
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]+	236.14338	157.8
[M+Na]+	258.12532	167.7
[M-H]-	234.12882	163.1
[M+NH4]+	253.16992	173.9
[M+K]+	274.09926	161.0
[M+H-H2O]+	218.13336	144.1
[M+HCOO]-	280.13430	177.5
[M+CH3COO]-	294.14995	205.4
[M+Na-2H]-	256.11077	162.2
[M]+	235.13555	153.4
[M]-	235.13665	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe