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

literature stripe

Patent stripe

patents stripe