CID 15321

4,4'-biphenyldicarbonitrile

Structural Information

Molecular Formula

C₁₄H₈N₂

SMILES

C1=CC(=CC=C1C#N)C2=CC=C(C=C2)C#N

InChI

InChI=1S/C14H8N2/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-8H

InChIKey

KAXYYLCSSXFXKR-UHFFFAOYSA-N

Compound name

4-(4-cyanophenyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 419
Patents: 204.06874 Da
Monoisotopic Mass: 3.8
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]+	205.07602	161.4
[M+Na]+	227.05796	172.5
[M-H]-	203.06146	166.0
[M+NH4]+	222.10256	173.7
[M+K]+	243.03190	165.7
[M+H-H2O]+	187.06600	145.7
[M+HCOO]-	249.06694	174.3
[M+CH3COO]-	263.08259	169.0
[M+Na-2H]-	225.04341	163.8
[M]+	204.06819	152.7
[M]-	204.06929	152.7

Literature stripe

literature stripe

Patent stripe

patents stripe