CID 423347

2,5-diazabicyclo[2.2.2]octane dihydrochloride

Structural Information

Molecular Formula

C₆H₁₂N₂

SMILES

C1CC2CNC1CN2

InChI

InChI=1S/C6H12N2/c1-2-6-4-7-5(1)3-8-6/h5-8H,1-4H2

InChIKey

DJWDAKFSDBOQJK-UHFFFAOYSA-N

Compound name

2,5-diazabicyclo[2.2.2]octane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2603
Patents: 112.10005 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]+	113.10733	122.0
[M+Na]+	135.08927	126.0
[M-H]-	111.09277	113.4
[M+NH4]+	130.13387	145.0
[M+K]+	151.06321	123.2
[M+H-H2O]+	95.097310	117.1
[M+HCOO]-	157.09825	130.0
[M+CH3COO]-	171.11390	131.9
[M+Na-2H]-	133.07472	134.8
[M]+	112.09950	117.5
[M]-	112.10060	117.5

Literature stripe

literature stripe

Patent stripe

patents stripe