CID 67123710

1313279-48-9

Structural Information

Molecular Formula

C₈H₁₄N₂

SMILES

C1CC(CCC1CC#N)N

InChI

InChI=1S/C8H14N2/c9-6-5-7-1-3-8(10)4-2-7/h7-8H,1-5,10H2

InChIKey

DZFWURNOMGMOCH-UHFFFAOYSA-N

Compound name

2-(4-aminocyclohexyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 205
Patents: 138.11569 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]+	139.12297	130.1
[M+Na]+	161.10491	137.5
[M-H]-	137.10841	132.6
[M+NH4]+	156.14951	149.2
[M+K]+	177.07885	134.9
[M+H-H2O]+	121.11295	118.4
[M+HCOO]-	183.11389	147.9
[M+CH3COO]-	197.12954	188.7
[M+Na-2H]-	159.09036	134.5
[M]+	138.11514	119.7
[M]-	138.11624	119.7

Literature stripe

literature stripe

Patent stripe

patents stripe