CID 65422413

2-(pyridin-3-yl)propane-1,3-diol

Structural Information

Molecular Formula

C₈H₁₁NO₂

SMILES

C1=CC(=CN=C1)C(CO)CO

InChI

InChI=1S/C8H11NO2/c10-5-8(6-11)7-2-1-3-9-4-7/h1-4,8,10-11H,5-6H2

InChIKey

BSPDLDVGOSRWQZ-UHFFFAOYSA-N

Compound name

2-pyridin-3-ylpropane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 153.07898 Da
Monoisotopic Mass: -0.5
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]+	154.086256	131.7
[M+Na]+	176.068198	138.4
[M-H]-	152.071704	131.2
[M+NH4]+	171.112803	150.0
[M+K]+	192.042138	136.3
[M+H-H2O]+	136.076240	125.6
[M+HCOO]-	198.077181	151.8
[M+CH3COO]-	212.092831	170.5
[M+Na-2H]-	174.053646	138.3
[M]+	153.07843142	130.2
[M]-	153.07952858	130.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe