CID 155545995

Chembl4531221

Structural Information

Molecular Formula

C₁₇H₁₈N₂

SMILES

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

InChI

InChI=1S/C17H18N2/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19/h6,8-15H2

InChIKey

OTZPKLCQLBLPKM-UHFFFAOYSA-N

Compound name

heptadeca-6,8,10-triynedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 250.147 Da
Monoisotopic Mass: 3.7
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]+	251.15428	148.2
[M+Na]+	273.13622	150.9
[M-H]-	249.13972	151.1
[M+NH4]+	268.18082	150.0
[M+K]+	289.11016	149.5
[M+H-H2O]+	233.14426	144.4
[M+HCOO]-	295.14520	148.0
[M+CH3COO]-	309.16085	251.4
[M+Na-2H]-	271.12167	146.0
[M]+	250.14645	145.8
[M]-	250.14755	145.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.