CID 636583

Macaridine

Structural Information

Molecular Formula

C₁₃H₁₃NO₂

SMILES

C1C(=C(C=CN1O)C=O)CC2=CC=CC=C2

InChI

InChI=1S/C13H13NO2/c15-10-12-6-7-14(16)9-13(12)8-11-4-2-1-3-5-11/h1-7,10,16H,8-9H2

InChIKey

PHSAQLJHWJOCBJ-UHFFFAOYSA-N

Compound name

3-benzyl-1-hydroxy-2H-pyridine-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 19
Patents: 215.09464 Da
Monoisotopic Mass: 1.4
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]+	216.10192	146.7
[M+Na]+	238.08386	154.4
[M-H]-	214.08736	150.8
[M+NH4]+	233.12846	163.2
[M+K]+	254.05780	150.4
[M+H-H2O]+	198.09190	139.0
[M+HCOO]-	260.09284	167.8
[M+CH3COO]-	274.10849	184.9
[M+Na-2H]-	236.06931	152.5
[M]+	215.09409	145.6
[M]-	215.09519	145.6

Literature stripe

literature stripe

Patent stripe

patents stripe