CID 4144271

3,3-dimethyl-2-phenylbutanenitrile

Structural Information

Molecular Formula

C₁₂H₁₅N

SMILES

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

InChI

InChI=1S/C12H15N/c1-12(2,3)11(9-13)10-7-5-4-6-8-10/h4-8,11H,1-3H3

InChIKey

NKSWQURKSGWQEL-UHFFFAOYSA-N

Compound name

3,3-dimethyl-2-phenylbutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 173.12045 Da
Monoisotopic Mass: 3.3
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	142.0
[M+Na]+	196.10967	153.8
[M+NH4]+	191.15427	147.4
[M+K]+	212.08361	144.4
[M-H]-	172.11317	136.9
[M+Na-2H]-	194.09512	146.5
[M]+	173.11990	141.5
[M]-	173.12100	141.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe