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
6
Annotation Hits

656
References

99375
Patents

112.10005 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.10733 120.3
[M+Na]+ 135.08927 131.2
[M+NH4]+ 130.13387 131.7
[M+K]+ 151.06321 124.0
[M-H]- 111.09277 118.4
[M+Na-2H]- 133.07472 120.0
[M]+ 112.09950 121.2
[M]- 112.10060 121.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe