CID 10910363

1-naphthylmalononitrile

Structural Information

Molecular Formula

C₁₃H₈N₂

SMILES

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

InChI

InChI=1S/C13H8N2/c14-8-11(9-15)13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11H

InChIKey

JSYNLGSYUCZAGV-UHFFFAOYSA-N

Compound name

2-naphthalen-1-ylpropanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 192.06874 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]+	193.07602	159.5
[M+Na]+	215.05796	170.4
[M-H]-	191.06146	163.0
[M+NH4]+	210.10256	172.9
[M+K]+	231.03190	163.3
[M+H-H2O]+	175.06600	144.5
[M+HCOO]-	237.06694	171.2
[M+CH3COO]-	251.08259	167.1
[M+Na-2H]-	213.04341	162.5
[M]+	192.06819	151.0
[M]-	192.06929	151.0

Literature stripe

literature stripe

Patent stripe

patents stripe