CID 29522

19251-71-9

Structural Information

Molecular Formula

C₂₂H₂₀N₂O₅

SMILES

CC1=CC=CC=C1OCC(COC(=O)C2=CN=CC=C2)OC(=O)C3=CN=CC=C3

InChI

InChI=1S/C22H20N2O5/c1-16-6-2-3-9-20(16)27-14-19(29-22(26)18-8-5-11-24-13-18)15-28-21(25)17-7-4-10-23-12-17/h2-13,19H,14-15H2,1H3

InChIKey

SJWNXTHLFBNQEY-UHFFFAOYSA-N

Compound name

[3-(2-methylphenoxy)-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 392.1372 Da
Monoisotopic Mass: 3.3
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]+	393.144476	192.3
[M+Na]+	415.126418	196.3
[M-H]-	391.129924	198.4
[M+NH4]+	410.171023	199.0
[M+K]+	431.100358	193.2
[M+H-H2O]+	375.134460	180.1
[M+HCOO]-	437.135401	210.6
[M+CH3COO]-	451.151051	218.2
[M+Na-2H]-	413.111866	194.7
[M]+	392.13665142	196.0
[M]-	392.13774858	196.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.