CID 71767874

3-(benzylamino)pyridine-4-carboxylic acid

Structural Information

Molecular Formula
C13H12N2O2
SMILES
C1=CC=C(C=C1)CNC2=C(C=CN=C2)C(=O)O
InChI
InChI=1S/C13H12N2O2/c16-13(17)11-6-7-14-9-12(11)15-8-10-4-2-1-3-5-10/h1-7,9,15H,8H2,(H,16,17)
InChIKey
WQXQGYTXHBAVJS-UHFFFAOYSA-N
Compound name
3-(benzylamino)pyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

228.08987 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.09715 150.8
[M+Na]+ 251.07909 164.0
[M+NH4]+ 246.12369 158.3
[M+K]+ 267.05303 157.4
[M-H]- 227.08259 154.4
[M+Na-2H]- 249.06454 159.8
[M]+ 228.08932 153.5
[M]- 228.09042 153.5
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

No patent data available for this compound.