CID 1082702

N-(pyridin-3-ylmethyl)aniline

Structural Information

Molecular Formula

C₁₂H₁₂N₂

SMILES

C1=CC=C(C=C1)NCC2=CN=CC=C2

InChI

InChI=1S/C12H12N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h1-9,14H,10H2

InChIKey

BJXLHKJBRORJJJ-UHFFFAOYSA-N

Compound name

N-(pyridin-3-ylmethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 66
Patents: 184.10005 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	185.10733	138.4
[M+Na]+	207.08927	145.1
[M-H]-	183.09277	143.4
[M+NH4]+	202.13387	156.1
[M+K]+	223.06321	141.3
[M+H-H2O]+	167.09731	130.2
[M+HCOO]-	229.09825	163.2
[M+CH3COO]-	243.11390	151.3
[M+Na-2H]-	205.07472	148.2
[M]+	184.09950	136.5
[M]-	184.10060	136.5

Literature stripe

literature stripe

Patent stripe

patents stripe