CID 12299010

4-{[(pyridin-4-yl)amino]methyl}benzoic acid hydrochloride

Structural Information

Molecular Formula
C13H12N2O2
SMILES
C1=CC(=CC=C1CNC2=CC=NC=C2)C(=O)O
InChI
InChI=1S/C13H12N2O2/c16-13(17)11-3-1-10(2-4-11)9-15-12-5-7-14-8-6-12/h1-8H,9H2,(H,14,15)(H,16,17)
InChIKey
ZJJLFCGQWMKQPM-UHFFFAOYSA-N
Compound name
4-[(pyridin-4-ylamino)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

228.08987 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.097146 149.4
[M+Na]+ 251.079088 155.9
[M-H]- 227.082594 153.4
[M+NH4]+ 246.123693 164.6
[M+K]+ 267.053028 152.1
[M+H-H2O]+ 211.087130 141.1
[M+HCOO]- 273.088071 171.9
[M+CH3COO]- 287.103721 189.3
[M+Na-2H]- 249.064536 156.1
[M]+ 228.08932142 147.9
[M]- 228.09041858 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

patents stripe