CID 17608

Benzylidenemalononitrile

Structural Information

Molecular Formula

C₁₀H₆N₂

SMILES

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

InChI

InChI=1S/C10H6N2/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-6H

InChIKey

WAVNYPVYNSIHNC-UHFFFAOYSA-N

Compound name

2-benzylidenepropanedinitrile

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 21
References: 3120
Patents: 154.0531 Da
Monoisotopic Mass: 2.2
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]+	155.060376	150.6
[M+Na]+	177.042318	160.3
[M-H]-	153.045824	154.0
[M+NH4]+	172.086923	164.3
[M+K]+	193.016258	156.0
[M+H-H2O]+	137.050360	135.6
[M+HCOO]-	199.051301	163.2
[M+CH3COO]-	213.066951	210.9
[M+Na-2H]-	175.027766	153.3
[M]+	154.05255142	141.6
[M]-	154.05364858	141.6

Literature stripe

literature stripe

Patent stripe

patents stripe