CID 155564589

Chembl4578324

Structural Information

Molecular Formula

C₁₈H₂₀N₂

SMILES

C(CCCC#N)CCC#CC#CC#CCCCCC#N

InChI

InChI=1S/C18H20N2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h5,7,9-16H2

InChIKey

URGAWGKHURDNMC-UHFFFAOYSA-N

Compound name

octadeca-6,8,10-triynedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 264.16266 Da
Monoisotopic Mass: 4.3
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]+	265.16994	148.3
[M+Na]+	287.15188	151.0
[M-H]-	263.15538	151.2
[M+NH4]+	282.19648	150.1
[M+K]+	303.12582	149.6
[M+H-H2O]+	247.15992	144.6
[M+HCOO]-	309.16086	148.2
[M+CH3COO]-	323.17651	251.6
[M+Na-2H]-	285.13733	146.2
[M]+	264.16211	146.0
[M]-	264.16321	146.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.