CID 3068164

4-(4-(4-chlorophenyl)butoxy)benzyl nicotinate

Structural Information

Molecular Formula

C₂₃H₂₂ClNO₃

SMILES

C1=CC(=CN=C1)C(=O)OCC2=CC=C(C=C2)OCCCCC3=CC=C(C=C3)Cl

InChI

InChI=1S/C23H22ClNO3/c24-21-10-6-18(7-11-21)4-1-2-15-27-22-12-8-19(9-13-22)17-28-23(26)20-5-3-14-25-16-20/h3,5-14,16H,1-2,4,15,17H2

InChIKey

REBJCOMBOIHEGC-UHFFFAOYSA-N

Compound name

[4-[4-(4-chlorophenyl)butoxy]phenyl]methyl pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 395.1288 Da
Monoisotopic Mass: 5.7
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]+	396.136076	194.7
[M+Na]+	418.118018	200.8
[M-H]-	394.121524	201.9
[M+NH4]+	413.162623	204.5
[M+K]+	434.091958	194.2
[M+H-H2O]+	378.126060	183.8
[M+HCOO]-	440.127001	210.9
[M+CH3COO]-	454.142651	218.6
[M+Na-2H]-	416.103466	197.1
[M]+	395.12825142	200.3
[M]-	395.12934858	200.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe