CID 71035

9,10-dicyanoanthracene

Structural Information

Molecular Formula

C₁₆H₈N₂

SMILES

C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2C#N)C#N

InChI

InChI=1S/C16H8N2/c17-9-15-11-5-1-2-6-12(11)16(10-18)14-8-4-3-7-13(14)15/h1-8H

InChIKey

BIOPPFDHKHWJIA-UHFFFAOYSA-N

Compound name

anthracene-9,10-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 30
References: 1086
Patents: 228.06874 Da
Monoisotopic Mass: 4.0
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]+	229.07602	169.5
[M+Na]+	251.05796	183.0
[M-H]-	227.06146	173.5
[M+NH4]+	246.10256	182.9
[M+K]+	267.03190	172.7
[M+H-H2O]+	211.06600	154.4
[M+HCOO]-	273.06694	181.7
[M+CH3COO]-	287.08259	177.1
[M+Na-2H]-	249.04341	173.4
[M]+	228.06819	162.5
[M]-	228.06929	162.5

Literature stripe

literature stripe

Patent stripe

patents stripe