CID 19413

Malononitrile, phenethylidene-

Structural Information

Molecular Formula

C₁₁H₈N₂

SMILES

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

InChI

InChI=1S/C11H8N2/c12-8-11(9-13)7-6-10-4-2-1-3-5-10/h1-5,7H,6H2

InChIKey

RRWBPVANBBZXNT-UHFFFAOYSA-N

Compound name

2-(2-phenylethylidene)propanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 168.06874 Da
Monoisotopic Mass: 2.3
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]+	169.07602	167.1
[M+Na]+	191.05796	176.0
[M+NH4]+	186.10256	168.1
[M+K]+	207.03190	164.7
[M-H]-	167.06146	157.5
[M+Na-2H]-	189.04341	166.9
[M]+	168.06819	164.4
[M]-	168.06929	164.4

Literature stripe

literature stripe

Patent stripe

patents stripe