CID 83109

Pyridinium, 3-(ethoxycarbonyl)-1-(phenylmethyl)-, chloride

Structural Information

Molecular Formula
C15H16NO2
SMILES
CCOC(=O)C1=C[N+](=CC=C1)CC2=CC=CC=C2
InChI
InChI=1S/C15H16NO2/c1-2-18-15(17)14-9-6-10-16(12-14)11-13-7-4-3-5-8-13/h3-10,12H,2,11H2,1H3/q+1
InChIKey
XLPYQOAFWDZTNP-UHFFFAOYSA-N
Compound name
ethyl 1-benzylpyridin-1-ium-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.1181 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.12538 157.8
[M+Na]+ 265.10732 164.7
[M-H]- 241.11082 163.3
[M+NH4]+ 260.15192 173.3
[M+K]+ 281.08126 155.9
[M+H-H2O]+ 225.11536 152.0
[M+HCOO]- 287.11630 179.8
[M+CH3COO]- 301.13195 185.4
[M+Na-2H]- 263.09277 165.5
[M]+ 242.11755 158.2
[M]- 242.11865 158.2
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

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