CID 95334

2-phenylbutanenitrile

Structural Information

Molecular Formula

C₁₀H₁₁N

SMILES

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

InChI

InChI=1S/C10H11N/c1-2-9(8-11)10-6-4-3-5-7-10/h3-7,9H,2H2,1H3

InChIKey

IZPUPXNVRNBDSW-UHFFFAOYSA-N

Compound name

2-phenylbutanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 572
Patents: 145.08914 Da
Monoisotopic Mass: 2.5
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]+	146.09642	133.5
[M+Na]+	168.07836	146.0
[M+NH4]+	163.12296	139.4
[M+K]+	184.05230	135.9
[M-H]-	144.08186	129.0
[M+Na-2H]-	166.06381	138.7
[M]+	145.08859	133.3
[M]-	145.08969	133.3

Literature stripe

literature stripe

Patent stripe

patents stripe