CID 59174

101952-63-0

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

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

InChI

InChI=1S/C12H17NO3/c14-8-3-1-2-4-9-16-12(15)11-6-5-7-13-10-11/h5-7,10,14H,1-4,8-9H2

InChIKey

HRRFQOPYFCYNRN-UHFFFAOYSA-N

Compound name

6-hydroxyhexyl pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 223.12085 Da
Monoisotopic Mass: 1.8
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]+	224.128126	151.4
[M+Na]+	246.110068	157.0
[M-H]-	222.113574	151.5
[M+NH4]+	241.154673	167.4
[M+K]+	262.084008	154.8
[M+H-H2O]+	206.118110	144.0
[M+HCOO]-	268.119051	172.0
[M+CH3COO]-	282.134701	185.7
[M+Na-2H]-	244.095516	156.3
[M]+	223.12030142	153.9
[M]-	223.12139858	153.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.