CID 10329646

Methyl 3-(pyridin-3-yl)propanoate

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

COC(=O)CCC1=CN=CC=C1

InChI

InChI=1S/C9H11NO2/c1-12-9(11)5-4-8-3-2-6-10-7-8/h2-3,6-7H,4-5H2,1H3

InChIKey

FQRRQPZYIYAPAV-UHFFFAOYSA-N

Compound name

methyl 3-pyridin-3-ylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 148
Patents: 165.07898 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]+	166.08626	133.9
[M+Na]+	188.06820	141.4
[M-H]-	164.07170	136.0
[M+NH4]+	183.11280	153.1
[M+K]+	204.04214	140.3
[M+H-H2O]+	148.07624	127.2
[M+HCOO]-	210.07718	156.9
[M+CH3COO]-	224.09283	177.3
[M+Na-2H]-	186.05365	141.0
[M]+	165.07843	135.8
[M]-	165.07953	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe