CID 156653

76014-83-0

Structural Information

Molecular Formula

C₉H₁₃NO₂

SMILES

C1=CC(=CN=C1)C(CCCO)O

InChI

InChI=1S/C9H13NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9,11-12H,2,4,6H2

InChIKey

RGJHRVMTLGLFPX-UHFFFAOYSA-N

Compound name

1-pyridin-3-ylbutane-1,4-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 33
Patents: 167.09464 Da
Monoisotopic Mass: 0.0
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]+	168.10192	136.2
[M+Na]+	190.08386	147.6
[M+NH4]+	185.12846	143.6
[M+K]+	206.05780	142.2
[M-H]-	166.08736	136.5
[M+Na-2H]-	188.06931	142.0
[M]+	167.09409	137.7
[M]-	167.09519	137.7

Literature stripe

literature stripe

Patent stripe

patents stripe