CID 3051427

67465-51-4

Structural Information

Molecular Formula
C13H12NO2
SMILES
C[N+]1=CC=CC(=C1)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H12NO2/c1-14-9-5-8-12(10-14)16-13(15)11-6-3-2-4-7-11/h2-10H,1H3/q+1
InChIKey
BTUQCVTWTLVMBZ-UHFFFAOYSA-N
Compound name
(1-methylpyridin-1-ium-3-yl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.0868 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.09408 144.6
[M+Na]+ 237.07602 161.8
[M+NH4]+ 232.12062 154.3
[M+K]+ 253.04996 155.1
[M-H]- 213.07952 150.4
[M+Na-2H]- 235.06147 155.7
[M]+ 214.08625 149.2
[M]- 214.08735 149.2
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

No patent data available for this compound.