CID 95639

6950-04-5

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂

SMILES

C1=CN=CC=C1C(C(C2=CC=NC=C2)O)O

InChI

InChI=1S/C12H12N2O2/c15-11(9-1-5-13-6-2-9)12(16)10-3-7-14-8-4-10/h1-8,11-12,15-16H

InChIKey

DHKSJSQSVHHBPH-UHFFFAOYSA-N

Compound name

1,2-dipyridin-4-ylethane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 182
Patents: 216.08987 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]+	217.097146	147.0
[M+Na]+	239.079088	152.9
[M-H]-	215.082594	148.1
[M+NH4]+	234.123693	160.7
[M+K]+	255.053028	149.4
[M+H-H2O]+	199.087130	138.6
[M+HCOO]-	261.088071	164.8
[M+CH3COO]-	275.103721	182.1
[M+Na-2H]-	237.064536	153.1
[M]+	216.08932142	144.2
[M]-	216.09041858	144.2

Literature stripe

literature stripe

Patent stripe

patents stripe