CID 54720224

3-ethoxycarbonyl-4-hydroxy-1-azabicyclo[3.3.1]non-3-ene

Structural Information

Molecular Formula
C11H17NO3
SMILES
CCOC(=O)C1=C(C2CCCN(C2)C1)O
InChI
InChI=1S/C11H17NO3/c1-2-15-11(14)9-7-12-5-3-4-8(6-12)10(9)13/h8,13H,2-7H2,1H3
InChIKey
PWXMOQHBDBOAKA-UHFFFAOYSA-N
Compound name
ethyl 4-hydroxy-1-azabicyclo[3.3.1]non-3-ene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

211.12085 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.12813 146.8
[M+Na]+ 234.11007 152.3
[M-H]- 210.11357 146.3
[M+NH4]+ 229.15467 165.2
[M+K]+ 250.08401 150.5
[M+H-H2O]+ 194.11811 140.7
[M+HCOO]- 256.11905 161.5
[M+CH3COO]- 270.13470 185.3
[M+Na-2H]- 232.09552 151.3
[M]+ 211.12030 144.8
[M]- 211.12140 144.8
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.