CID 561394

(1,3,5-cycloheptatrien-7-yl)propanedinitrile

Structural Information

Molecular Formula

C₁₀H₈N₂

SMILES

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

InChI

InChI=1S/C10H8N2/c11-7-10(8-12)9-5-3-1-2-4-6-9/h1-6,9-10H

InChIKey

WGJPUTUUZWBTKX-UHFFFAOYSA-N

Compound name

2-cyclohepta-2,4,6-trien-1-ylpropanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 156.06874 Da
Monoisotopic Mass: 2.1
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]+	157.076016	145.9
[M+Na]+	179.057958	153.8
[M-H]-	155.061464	149.9
[M+NH4]+	174.102563	158.6
[M+K]+	195.031898	153.3
[M+H-H2O]+	139.066000	132.0
[M+HCOO]-	201.066941	157.9
[M+CH3COO]-	215.082591	212.9
[M+Na-2H]-	177.043406	148.6
[M]+	156.06819142	136.0
[M]-	156.06928858	136.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.