CID 15680625

2-bromo-4-phenylbutanenitrile

Structural Information

Molecular Formula

C₁₀H₁₀BrN

SMILES

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

InChI

InChI=1S/C10H10BrN/c11-10(8-12)7-6-9-4-2-1-3-5-9/h1-5,10H,6-7H2

InChIKey

HSUPLFJIPJPDEH-UHFFFAOYSA-N

Compound name

2-bromo-4-phenylbutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 222.99966 Da
Monoisotopic Mass: 3.1
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]+	224.00694	142.3
[M+Na]+	245.98888	146.2
[M+NH4]+	241.03348	145.0
[M+K]+	261.96282	142.1
[M-H]-	221.99238	137.3
[M+Na-2H]-	243.97433	144.6
[M]+	222.99911	139.7
[M]-	223.00021	139.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.