CID 59176

101952-65-2

Structural Information

Molecular Formula

C₉H₁₁NO₃

SMILES

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

InChI

InChI=1S/C9H11NO3/c11-5-2-6-13-9(12)8-3-1-4-10-7-8/h1,3-4,7,11H,2,5-6H2

InChIKey

OVVPXBCSMMGCTP-UHFFFAOYSA-N

Compound name

3-hydroxypropyl pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 181.0739 Da
Monoisotopic Mass: 0.7
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]+	182.081176	137.6
[M+Na]+	204.063118	144.5
[M-H]-	180.066624	138.3
[M+NH4]+	199.107723	155.3
[M+K]+	220.037058	143.0
[M+H-H2O]+	164.071160	130.8
[M+HCOO]-	226.072101	159.2
[M+CH3COO]-	240.087751	176.7
[M+Na-2H]-	202.048566	144.1
[M]+	181.07335142	139.0
[M]-	181.07444858	139.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe