CID 9237

1,4-diazabicyclo[2.2.2]octane

Structural Information

Molecular Formula

C₆H₁₂N₂

SMILES

C1CN2CCN1CC2

InChI

InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2

InChIKey

IMNIMPAHZVJRPE-UHFFFAOYSA-N

Compound name

1,4-diazabicyclo[2.2.2]octane

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 656
References: 54849
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]+	113.107326	120.8
[M+Na]+	135.089268	125.4
[M-H]-	111.092774	114.8
[M+NH4]+	130.133873	145.1
[M+K]+	151.063208	124.3
[M+H-H2O]+	95.097310	115.0
[M+HCOO]-	157.098251	131.6
[M+CH3COO]-	171.113901	131.9
[M+Na-2H]-	133.074716	134.3
[M]+	112.09950142	119.7
[M]-	112.10059858	119.7

Literature stripe

literature stripe

Patent stripe

patents stripe