CID 3044343

Sgd 260-74

Structural Information

Molecular Formula

C₂₃H₂₂ClNO₃

SMILES

CC(C)(C(=O)OCC1=CN=CC=C1)OC2=CC=C(C=C2)CC3=CC=C(C=C3)Cl

InChI

InChI=1S/C23H22ClNO3/c1-23(2,22(26)27-16-19-4-3-13-25-15-19)28-21-11-7-18(8-12-21)14-17-5-9-20(24)10-6-17/h3-13,15H,14,16H2,1-2H3

InChIKey

AGOGPKRIKBJHSK-UHFFFAOYSA-N

Compound name

pyridin-3-ylmethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 395.1288 Da
Monoisotopic Mass: 5.4
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	194.9
[M+Na]+	418.118018	201.5
[M-H]-	394.121524	202.7
[M+NH4]+	413.162623	204.9
[M+K]+	434.091958	195.5
[M+H-H2O]+	378.126060	184.7
[M+HCOO]-	440.127001	209.6
[M+CH3COO]-	454.142651	219.1
[M+Na-2H]-	416.103466	198.3
[M]+	395.12825142	200.2
[M]-	395.12934858	200.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe