CID 8596

1-naphthylacetonitrile

Structural Information

Molecular Formula

C₁₂H₉N

SMILES

C1=CC=C2C(=C1)C=CC=C2CC#N

InChI

InChI=1S/C12H9N/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8H2

InChIKey

OQRMWUNUKVUHQO-UHFFFAOYSA-N

Compound name

2-naphthalen-1-ylacetonitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 990
Patents: 167.0735 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]+	168.08078	139.2
[M+Na]+	190.06272	153.7
[M+NH4]+	185.10732	146.1
[M+K]+	206.03666	142.0
[M-H]-	166.06622	135.9
[M+Na-2H]-	188.04817	145.2
[M]+	167.07295	139.7
[M]-	167.07405	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe