CID 14866

Nicoboxil

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

CCCCOCCOC(=O)C1=CN=CC=C1

InChI

InChI=1S/C12H17NO3/c1-2-3-7-15-8-9-16-12(14)11-5-4-6-13-10-11/h4-6,10H,2-3,7-9H2,1H3

InChIKey

IZJRISIINLJVBU-UHFFFAOYSA-N

Compound name

2-butoxyethyl pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 18
References: 1554
Patents: 223.12085 Da
Monoisotopic Mass: 2.1
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]+	224.12813	150.8
[M+Na]+	246.11007	156.9
[M-H]-	222.11357	152.4
[M+NH4]+	241.15467	167.6
[M+K]+	262.08401	155.6
[M+H-H2O]+	206.11811	143.2
[M+HCOO]-	268.11905	173.0
[M+CH3COO]-	282.13470	188.3
[M+Na-2H]-	244.09552	156.3
[M]+	223.12030	155.3
[M]-	223.12140	155.3

Literature stripe

literature stripe

Patent stripe

patents stripe