CID 22722385

2277-93-2

Structural Information

Molecular Formula

C₈H₁₆N₂

SMILES

C1CC2(CCC1(CC2)N)N

InChI

InChI=1S/C8H16N2/c9-7-1-2-8(10,5-3-7)6-4-7/h1-6,9-10H2

InChIKey

VCEXBZCDUSJIFF-UHFFFAOYSA-N

Compound name

bicyclo[2.2.2]octane-1,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 342
Patents: 140.13135 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]+	141.13863	130.7
[M+Na]+	163.12057	135.4
[M-H]-	139.12407	126.8
[M+NH4]+	158.16517	159.4
[M+K]+	179.09451	132.9
[M+H-H2O]+	123.12861	126.6
[M+HCOO]-	185.12955	143.8
[M+CH3COO]-	199.14520	141.7
[M+Na-2H]-	161.10602	143.6
[M]+	140.13080	126.7
[M]-	140.13190	126.7

Literature stripe

literature stripe

Patent stripe

patents stripe