CID 253138

3-(ethoxycarbonyl)pyridin-1-ium-1-olate

Structural Information

Molecular Formula
C8H9NO3
SMILES
CCOC(=O)C1=C[N+](=CC=C1)[O-]
InChI
InChI=1S/C8H9NO3/c1-2-12-8(10)7-4-3-5-9(11)6-7/h3-6H,2H2,1H3
InChIKey
HPFQJBOXPBNOJK-UHFFFAOYSA-N
Compound name
ethyl 1-oxidopyridin-1-ium-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

85
Patents

167.05824 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.06552 133.1
[M+Na]+ 190.04746 141.3
[M-H]- 166.05096 134.5
[M+NH4]+ 185.09206 151.4
[M+K]+ 206.02140 135.5
[M+H-H2O]+ 150.05550 131.8
[M+HCOO]- 212.05644 155.7
[M+CH3COO]- 226.07209 167.4
[M+Na-2H]- 188.03291 141.3
[M]+ 167.05769 132.7
[M]- 167.05879 132.7
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