CID 3066175

1-benzyl-3-carboxypyridinium chloride benzyl ester

Structural Information

Molecular Formula
C20H18NO2
SMILES
C1=CC=C(C=C1)C[N+]2=CC=CC(=C2)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C20H18NO2/c22-20(23-16-18-10-5-2-6-11-18)19-12-7-13-21(15-19)14-17-8-3-1-4-9-17/h1-13,15H,14,16H2/q+1
InChIKey
SLPKSUSYUVZYIZ-UHFFFAOYSA-N
Compound name
benzyl 1-benzylpyridin-1-ium-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.13376 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.14104 176.9
[M+Na]+ 327.12298 182.5
[M-H]- 303.12648 184.8
[M+NH4]+ 322.16758 189.0
[M+K]+ 343.09692 171.9
[M+H-H2O]+ 287.13102 169.0
[M+HCOO]- 349.13196 198.1
[M+CH3COO]- 363.14761 196.5
[M+Na-2H]- 325.10843 184.0
[M]+ 304.13321 176.1
[M]- 304.13431 176.1
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

No patent data available for this compound.