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 148.2
[M+Na]+ 237.07602 156.0
[M-H]- 213.07952 154.1
[M+NH4]+ 232.12062 164.9
[M+K]+ 253.04996 147.7
[M+H-H2O]+ 197.08406 142.9
[M+HCOO]- 259.08500 170.9
[M+CH3COO]- 273.10065 179.4
[M+Na-2H]- 235.06147 157.0
[M]+ 214.08625 148.0
[M]- 214.08735 148.0
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.