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

3
Annotation Hits: 0
References: 1869
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]+	162.10257	191.0
[M+Na]+	184.08451	195.1
[M+NH4]+	179.12911	189.5
[M+K]+	200.05845	186.2
[M-H]-	160.08801	181.3
[M+Na-2H]-	182.06996	186.8
[M]+	161.09474	187.7
[M]-	161.09584	187.7

Literature stripe

literature stripe

Patent stripe

patents stripe