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

1417
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 120.1
[M+Na]+ 132.04198 129.2
[M-H]- 108.04549 120.9
[M+NH4]+ 127.08659 146.2
[M+K]+ 148.01592 127.2
[M+H-H2O]+ 92.050025 115.8
[M+HCOO]- 154.05097 141.6
[M+CH3COO]- 168.06662 134.6
[M+Na-2H]- 130.02743 125.8
[M]+ 109.05222 118.1
[M]- 109.05331 118.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.