CID 12521937

2-chloro-3-phenylbutanenitrile

Structural Information

Molecular Formula

C₁₀H₁₀ClN

SMILES

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

InChI

InChI=1S/C10H10ClN/c1-8(10(11)7-12)9-5-3-2-4-6-9/h2-6,8,10H,1H3

InChIKey

UCBPWBSLULXDQG-UHFFFAOYSA-N

Compound name

2-chloro-3-phenylbutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 179.05017 Da
Monoisotopic Mass: 2.9
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]+	180.05745	137.1
[M+Na]+	202.03939	150.0
[M+NH4]+	197.08399	143.2
[M+K]+	218.01333	140.0
[M-H]-	178.04289	132.6
[M+Na-2H]-	200.02484	142.2
[M]+	179.04962	137.2
[M]-	179.05072	137.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.