CID 300278

7-azabicyclo[4.2.0]oct-3-en-8-one

Structural Information

Molecular Formula
C7H9NO
SMILES
C1C=CCC2C1C(=O)N2
InChI
InChI=1S/C7H9NO/c9-7-5-3-1-2-4-6(5)8-7/h1-2,5-6H,3-4H2,(H,8,9)
InChIKey
IHROAFZNBVGGFN-UHFFFAOYSA-N
Compound name
7-azabicyclo[4.2.0]oct-3-en-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

123.06841 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.07569 119.7
[M+Na]+ 146.05763 126.3
[M-H]- 122.06113 121.3
[M+NH4]+ 141.10223 134.7
[M+K]+ 162.03157 127.2
[M+H-H2O]+ 106.06567 109.4
[M+HCOO]- 168.06661 137.9
[M+CH3COO]- 182.08226 171.7
[M+Na-2H]- 144.04308 127.4
[M]+ 123.06786 124.5
[M]- 123.06896 124.5
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