CID 68379

Isopropyl nicotinate

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

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

InChI

InChI=1S/C9H11NO2/c1-7(2)12-9(11)8-4-3-5-10-6-8/h3-7H,1-2H3

InChIKey

VSRSQDMWBSKNSF-UHFFFAOYSA-N

Compound name

propan-2-yl pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 232
Patents: 165.07898 Da
Monoisotopic Mass: 1.6
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]+	166.08626	133.9
[M+Na]+	188.06820	141.2
[M-H]-	164.07170	136.2
[M+NH4]+	183.11280	153.1
[M+K]+	204.04214	140.6
[M+H-H2O]+	148.07624	127.4
[M+HCOO]-	210.07718	155.9
[M+CH3COO]-	224.09283	178.1
[M+Na-2H]-	186.05365	139.8
[M]+	165.07843	135.2
[M]-	165.07953	135.2

Literature stripe

literature stripe

Patent stripe

patents stripe