CID 79260

2-ethyl-2-phenylbutyronitrile

Structural Information

Molecular Formula

C₁₂H₁₅N

SMILES

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

InChI

InChI=1S/C12H15N/c1-3-12(4-2,10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3

InChIKey

NIWOFSGCBJZYJQ-UHFFFAOYSA-N

Compound name

2-ethyl-2-phenylbutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 173.12045 Da
Monoisotopic Mass: 3.2
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	143.0
[M+Na]+	196.10967	151.9
[M-H]-	172.11317	146.1
[M+NH4]+	191.15427	161.4
[M+K]+	212.08361	148.4
[M+H-H2O]+	156.11771	131.0
[M+HCOO]-	218.11865	161.6
[M+CH3COO]-	232.13430	194.3
[M+Na-2H]-	194.09512	149.5
[M]+	173.11990	138.4
[M]-	173.12100	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe