CID 853646

13199-80-9

Structural Information

Molecular Formula

C₁₂H₁₂N₂O

SMILES

C1=CC=C(C(=C1)CNC2=CN=CC=C2)O

InChI

InChI=1S/C12H12N2O/c15-12-6-2-1-4-10(12)8-14-11-5-3-7-13-9-11/h1-7,9,14-15H,8H2

InChIKey

RNLPSIGSCNHXKF-UHFFFAOYSA-N

Compound name

2-[(pyridin-3-ylamino)methyl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 28
Patents: 200.09496 Da
Monoisotopic Mass: 2.0
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]+	201.10224	142.2
[M+Na]+	223.08418	149.4
[M-H]-	199.08768	146.3
[M+NH4]+	218.12878	158.8
[M+K]+	239.05812	145.2
[M+H-H2O]+	183.09222	134.3
[M+HCOO]-	245.09316	165.8
[M+CH3COO]-	259.10881	184.1
[M+Na-2H]-	221.06963	150.8
[M]+	200.09441	140.3
[M]-	200.09551	140.3

Literature stripe

literature stripe

Patent stripe

patents stripe