CID 137887

2-azabicyclo[2.2.2]octan-3-one

Structural Information

Molecular Formula
C7H11NO
SMILES
C1CC2CCC1C(=O)N2
InChI
InChI=1S/C7H11NO/c9-7-5-1-3-6(8-7)4-2-5/h5-6H,1-4H2,(H,8,9)
InChIKey
CZVSOFLNEUYJRJ-UHFFFAOYSA-N
Compound name
2-azabicyclo[2.2.2]octan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

278
Patents

125.08406 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.091336 123.6
[M+Na]+ 148.073278 128.6
[M-H]- 124.076784 118.0
[M+NH4]+ 143.117883 148.3
[M+K]+ 164.047218 126.3
[M+H-H2O]+ 108.081320 119.4
[M+HCOO]- 170.082261 134.2
[M+CH3COO]- 184.097911 134.7
[M+Na-2H]- 146.058726 135.7
[M]+ 125.08351142 121.7
[M]- 125.08460858 121.7
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