CID 59978005

4-methyl-3-phenylpentanenitrile

Structural Information

Molecular Formula

C₁₂H₁₅N

SMILES

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

InChI

InChI=1S/C12H15N/c1-10(2)12(8-9-13)11-6-4-3-5-7-11/h3-7,10,12H,8H2,1-2H3

InChIKey

ASFKQBYIVVWVKP-UHFFFAOYSA-N

Compound name

4-methyl-3-phenylpentanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 173.12045 Da
Monoisotopic Mass: 3.0
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]+	174.12773	141.6
[M+Na]+	196.10967	153.4
[M+NH4]+	191.15427	147.1
[M+K]+	212.08361	143.6
[M-H]-	172.11317	136.9
[M+Na-2H]-	194.09512	145.9
[M]+	173.11990	141.1
[M]-	173.12100	141.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe