CID 3051427

Dtxsid00986774

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]+ 215.094076 148.2
[M+Na]+ 237.076018 156.0
[M-H]- 213.079524 154.1
[M+NH4]+ 232.120623 164.9
[M+K]+ 253.049958 147.7
[M+H-H2O]+ 197.084060 142.9
[M+HCOO]- 259.085001 170.9
[M+CH3COO]- 273.100651 179.4
[M+Na-2H]- 235.061466 157.0
[M]+ 214.08625142 148.0
[M]- 214.08734858 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.