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]+ 212.128126 146.8
[M+Na]+ 234.110068 152.3
[M-H]- 210.113574 146.3
[M+NH4]+ 229.154673 165.2
[M+K]+ 250.084008 150.5
[M+H-H2O]+ 194.118110 140.7
[M+HCOO]- 256.119051 161.5
[M+CH3COO]- 270.134701 185.3
[M+Na-2H]- 232.095516 151.3
[M]+ 211.12030142 144.8
[M]- 211.12139858 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

literature stripe

Patent stripe

patents stripe