CID 2202914

26535-84-2

Structural Information

Molecular Formula
C16H16NO3
SMILES
CCOC(=O)C1=C[N+](=CC=C1)CC(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H16NO3/c1-2-20-16(19)14-9-6-10-17(11-14)12-15(18)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3/q+1
InChIKey
BAHLNNQFRUYVFT-UHFFFAOYSA-N
Compound name
ethyl 1-phenacylpyridin-1-ium-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

270.113 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.12028 164.4
[M+Na]+ 293.10222 170.7
[M-H]- 269.10572 169.8
[M+NH4]+ 288.14682 178.5
[M+K]+ 309.07616 162.2
[M+H-H2O]+ 253.11026 158.4
[M+HCOO]- 315.11120 185.4
[M+CH3COO]- 329.12685 190.2
[M+Na-2H]- 291.08767 170.5
[M]+ 270.11245 165.2
[M]- 270.11355 165.2
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