CID 35834

Methyl 1-azabicyclo[2.2.2]oct-2-ene-3-carboxylate

Structural Information

Molecular Formula
C9H13NO2
SMILES
COC(=O)C1=CN2CCC1CC2
InChI
InChI=1S/C9H13NO2/c1-12-9(11)8-6-10-4-2-7(8)3-5-10/h6-7H,2-5H2,1H3
InChIKey
SDEKJEJGZPSNFT-UHFFFAOYSA-N
Compound name
methyl 1-azabicyclo[2.2.2]oct-2-ene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

167.09464 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.101916 134.7
[M+Na]+ 190.083858 139.8
[M-H]- 166.087364 130.5
[M+NH4]+ 185.128463 158.4
[M+K]+ 206.057798 138.8
[M+H-H2O]+ 150.091900 129.8
[M+HCOO]- 212.092841 146.7
[M+CH3COO]- 226.108491 145.9
[M+Na-2H]- 188.069306 146.1
[M]+ 167.09409142 137.4
[M]- 167.09518858 137.4
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

patents stripe