CID 252838

1,3,5-pentanetricarbonitrile

Structural Information

Molecular Formula

C₈H₉N₃

SMILES

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

InChI

InChI=1S/C8H9N3/c9-5-1-3-8(7-11)4-2-6-10/h8H,1-4H2

InChIKey

RXIMZKYZCDNHPG-UHFFFAOYSA-N

Compound name

pentane-1,3,5-tricarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 820
Patents: 147.07965 Da
Monoisotopic Mass: 0.0
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]+	148.08693	189.5
[M+Na]+	170.06887	193.7
[M+NH4]+	165.11347	188.1
[M+K]+	186.04281	184.9
[M-H]-	146.07237	179.8
[M+Na-2H]-	168.05432	185.4
[M]+	147.07910	186.2
[M]-	147.08020	186.2

Literature stripe

literature stripe

Patent stripe

patents stripe