CID 81390

6951-00-4

Structural Information

Molecular Formula

C₉H₁₄N₂O

SMILES

C1=CC(=CN=C1)CNCCCO

InChI

InChI=1S/C9H14N2O/c12-6-2-5-11-8-9-3-1-4-10-7-9/h1,3-4,7,11-12H,2,5-6,8H2

InChIKey

DKSQDSSMOUQQRK-UHFFFAOYSA-N

Compound name

3-(pyridin-3-ylmethylamino)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 166.11061 Da
Monoisotopic Mass: -0.2
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]+	167.117886	135.7
[M+Na]+	189.099828	141.8
[M-H]-	165.103334	136.2
[M+NH4]+	184.144433	153.9
[M+K]+	205.073768	139.3
[M+H-H2O]+	149.107870	128.8
[M+HCOO]-	211.108811	158.8
[M+CH3COO]-	225.124461	178.2
[M+Na-2H]-	187.085276	143.9
[M]+	166.11006142	134.9
[M]-	166.11115858	134.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe