CID 29946515

886367-99-3

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₂

SMILES

COC(=O)CCC1=NC2=C(CCCN2)C=C1

InChI

InChI=1S/C12H16N2O2/c1-16-11(15)7-6-10-5-4-9-3-2-8-13-12(9)14-10/h4-5H,2-3,6-8H2,1H3,(H,13,14)

InChIKey

VEKDTUHLWWSRTK-UHFFFAOYSA-N

Compound name

methyl 3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 220.12119 Da
Monoisotopic Mass: 1.7
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]+	221.128466	150.2
[M+Na]+	243.110408	156.2
[M-H]-	219.113914	149.7
[M+NH4]+	238.155013	166.0
[M+K]+	259.084348	152.9
[M+H-H2O]+	203.118450	142.3
[M+HCOO]-	265.119391	166.2
[M+CH3COO]-	279.135041	185.8
[M+Na-2H]-	241.095856	155.7
[M]+	220.12064142	148.0
[M]-	220.12173858	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe