CID 151393

5966-19-8

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

8
References

12
Patents

228.08987 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.09715 149.4
[M+Na]+ 251.07909 155.9
[M-H]- 227.08259 153.4
[M+NH4]+ 246.12369 164.6
[M+K]+ 267.05303 152.1
[M+H-H2O]+ 211.08713 141.1
[M+HCOO]- 273.08807 171.9
[M+CH3COO]- 287.10372 189.3
[M+Na-2H]- 249.06454 156.1
[M]+ 228.08932 147.9
[M]- 228.09042 147.9
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.