CID 225557

Cinnamalmalononitrile

Structural Information

Molecular Formula

C₁₂H₈N₂

SMILES

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

InChI

InChI=1S/C12H8N2/c13-9-12(10-14)8-4-7-11-5-2-1-3-6-11/h1-8H

InChIKey

BQOCYDLOAKZPQE-UHFFFAOYSA-N

Compound name

2-cinnamylidenepropanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 180.06874 Da
Monoisotopic Mass: 2.8
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]+	181.07602	157.4
[M+Na]+	203.05796	166.8
[M-H]-	179.06146	160.6
[M+NH4]+	198.10256	170.4
[M+K]+	219.03190	161.7
[M+H-H2O]+	163.06600	142.2
[M+HCOO]-	225.06694	169.7
[M+CH3COO]-	239.08259	213.8
[M+Na-2H]-	201.04341	159.3
[M]+	180.06819	148.4
[M]-	180.06929	148.4

Literature stripe

literature stripe

Patent stripe

patents stripe