CID 17406

2579-20-6

Structural Information

Molecular Formula

C₈H₁₈N₂

SMILES

C1CC(CC(C1)CN)CN

InChI

InChI=1S/C8H18N2/c9-5-7-2-1-3-8(4-7)6-10/h7-8H,1-6,9-10H2

InChIKey

QLBRROYTTDFLDX-UHFFFAOYSA-N

Compound name

[3-(aminomethyl)cyclohexyl]methanamine

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 5
References: 25870
Patents: 142.147 Da
Monoisotopic Mass: 0.2
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]+	143.154276	133.0
[M+Na]+	165.136218	137.0
[M-H]-	141.139724	134.8
[M+NH4]+	160.180823	153.4
[M+K]+	181.110158	135.2
[M+H-H2O]+	125.144260	127.1
[M+HCOO]-	187.145201	154.2
[M+CH3COO]-	201.160851	178.9
[M+Na-2H]-	163.121666	136.5
[M]+	142.14645142	125.0
[M]-	142.14754858	125.0

Literature stripe

literature stripe

Patent stripe

patents stripe