CID 55285700

2-azabicyclo[2.2.2]oct-5-en-3-one

Structural Information

Molecular Formula
C7H9NO
SMILES
C1CC2C=CC1C(=O)N2
InChI
InChI=1S/C7H9NO/c9-7-5-1-3-6(8-7)4-2-5/h1,3,5-6H,2,4H2,(H,8,9)
InChIKey
ZIGCILRNWVQSNC-UHFFFAOYSA-N
Compound name
2-azabicyclo[2.2.2]oct-5-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

123.06841 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.07569 122.1
[M+Na]+ 146.05763 128.1
[M-H]- 122.06113 116.9
[M+NH4]+ 141.10223 147.0
[M+K]+ 162.03157 125.7
[M+H-H2O]+ 106.06567 117.9
[M+HCOO]- 168.06661 134.2
[M+CH3COO]- 182.08226 133.8
[M+Na-2H]- 144.04308 135.3
[M]+ 123.06786 121.7
[M]- 123.06896 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