CID 15678

1,3,6-hexanetricarbonitrile

Structural Information

Molecular Formula

C₉H₁₁N₃

SMILES

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

InChI

InChI=1S/C9H11N3/c10-6-2-1-4-9(8-12)5-3-7-11/h9H,1-5H2

InChIKey

LNLFLMCWDHZINJ-UHFFFAOYSA-N

Compound name

hexane-1,3,6-tricarbonitrile

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 2142
Patents: 161.09529 Da
Monoisotopic Mass: 0.4
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]+	162.102566	157.7
[M+Na]+	184.084508	164.5
[M-H]-	160.088014	161.3
[M+NH4]+	179.129113	166.1
[M+K]+	200.058448	163.1
[M+H-H2O]+	144.092550	145.3
[M+HCOO]-	206.093491	163.3
[M+CH3COO]-	220.109141	233.2
[M+Na-2H]-	182.069956	157.2
[M]+	161.09474142	150.8
[M]-	161.09583858	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe