CID 548678

2-azabicyclo[2.2.1]hept-5-en-3-one

Structural Information

Molecular Formula
C6H7NO
SMILES
C1C2C=CC1NC2=O
InChI
InChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)
InChIKey
DDUFYKNOXPZZIW-UHFFFAOYSA-N
Compound name
2-azabicyclo[2.2.1]hept-5-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

1220
Patents

109.052765 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 110.06004 119.8
[M+Na]+ 132.04198 129.5
[M+NH4]+ 127.08659 129.2
[M+K]+ 148.01592 127.7
[M-H]- 108.04549 119.3
[M+Na-2H]- 130.02743 122.3
[M]+ 109.05222 120.7
[M]- 109.05331 120.7
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