CID 20686

2-methylglutaronitrile

Structural Information

Molecular Formula

C₆H₈N₂

SMILES

CC(CCC#N)C#N

InChI

InChI=1S/C6H8N2/c1-6(5-8)3-2-4-7/h6H,2-3H2,1H3

InChIKey

FPPLREPCQJZDAQ-UHFFFAOYSA-N

Compound name

2-methylpentanedinitrile

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 9
References: 6268
Patents: 108.06875 Da
Monoisotopic Mass: 0.5
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]+	109.07603	135.0
[M+Na]+	131.05797	144.0
[M-H]-	107.06147	137.5
[M+NH4]+	126.10257	150.3
[M+K]+	147.03191	143.3
[M+H-H2O]+	91.066010	121.2
[M+HCOO]-	153.06695	147.7
[M+CH3COO]-	167.08260	207.4
[M+Na-2H]-	129.04342	138.4
[M]+	108.06820	127.6
[M]-	108.06930	127.6

Literature stripe

literature stripe

Patent stripe

patents stripe