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

3
Annotation Hits: 0
References: 539
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]+	236.143376	157.8
[M+Na]+	258.125318	167.7
[M-H]-	234.128824	163.1
[M+NH4]+	253.169923	173.9
[M+K]+	274.099258	161.0
[M+H-H2O]+	218.133360	144.1
[M+HCOO]-	280.134301	177.5
[M+CH3COO]-	294.149951	205.4
[M+Na-2H]-	256.110766	162.2
[M]+	235.13555142	153.4
[M]-	235.13664858	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe