CID 142865

1-azabicyclo[2.2.2]octane-3-carbonitrile

Structural Information

Molecular Formula
C8H12N2
SMILES
C1CN2CCC1C(C2)C#N
InChI
InChI=1S/C8H12N2/c9-5-8-6-10-3-1-7(8)2-4-10/h7-8H,1-4,6H2
InChIKey
ICSMHHPNBLZOLB-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octane-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

138
Patents

136.10005 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.107326 127.2
[M+Na]+ 159.089268 135.5
[M-H]- 135.092774 123.9
[M+NH4]+ 154.133873 150.0
[M+K]+ 175.063208 129.0
[M+H-H2O]+ 119.097310 116.9
[M+HCOO]- 181.098251 136.7
[M+CH3COO]- 195.113901 137.6
[M+Na-2H]- 157.074716 138.6
[M]+ 136.09950142 122.1
[M]- 136.10059858 122.1
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