CID 18177723

3,5-dimethylisonicotinonitrile

Structural Information

Molecular Formula

C₈H₈N₂

SMILES

CC1=CN=CC(=C1C#N)C

InChI

InChI=1S/C8H8N2/c1-6-4-10-5-7(2)8(6)3-9/h4-5H,1-2H3

InChIKey

LXOPPFCWOVFQDR-UHFFFAOYSA-N

Compound name

3,5-dimethylpyridine-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 132.06874 Da
Monoisotopic Mass: 1.3
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]+	133.07602	124.4
[M+Na]+	155.05796	135.8
[M-H]-	131.06146	126.9
[M+NH4]+	150.10256	143.4
[M+K]+	171.03190	133.4
[M+H-H2O]+	115.06600	112.0
[M+HCOO]-	177.06694	144.4
[M+CH3COO]-	191.08259	187.4
[M+Na-2H]-	153.04341	131.5
[M]+	132.06819	120.1
[M]-	132.06929	120.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe